PURPOSE: to check if the conditions related to general structure, human resources and daily routine of feeding in asylums can increase the chances for an alteration in the deglutition process of the elderlies. METHODS: a questionnaire was elaborated to be applied to the directors of five institutions in the city of Rio de Janeiro. RESULTS: it can be observed that the sole factor related to the structure of the place that had relevance in the obtained results was the nature of the institution, as the private system was the only one that was considered near the ideal conditions. Regarding the existing human resources, none of the institutions had all the professionals demanded by the Ordinance no810/89. In relation to the daily feeding routines, in one of the investigated institutions, where the majority of the residents did not use denture, there was no restriction as for the offered food consistency. Another significant factor was the carelessness in terms of oral hygiene, favoring the settling of bacteria in the mouth, which can cause serious consequences in case of microaspirations. In three of the investigated institutions, it was observed that the elderlies lay down to sleep soon after the meals, fact that also had great importance, as this favors the incidence of gastroesophageal reflux episodes that can lead to gradual dysphagia. CONCLUSION: despite the fact that the asylum directors did not mention any referring problem in the process of deglutition of the elderlies, they show proper characteristics that can increase the possibilities for occurrence of alterations in the deglutition of these elderlies.


In this short article the author analyzes the reasons why increased representation of people of color and women among law school graduates has not been matched by proportional increases in the representation of women and people of color in the ranks of large law firm partners in Boston and nationally. The article attributes this lack of progress to the factors identified in the recent report of the ABA Commission on Women on the situation of women of color in law firms and to other deeply imbedded structural and economic practices of firms, such as the highly leveraged structures and the ever rising demand for billable hours. Pipeline issues may further impede progress of lawyers of color. The article concludes by challenging law firms to realize the investment they have made in diversity programs and in recruiting and training associates by examining assumptions about law firm cultures and practices that erect barriers to the achievement of women and people of color.


Abstract : We describe a multi-period optimization model, implemented in GAMS, to help the U.S. Air Force improve logistical efficiency. It determines the maximum on-time throughput of cargo and passengers that can be transported with a given aircraft fleet over a given network, subject to appropriate physical and policy constraints. The model can be used to help answer questions about selecting airlift assets and about investing or divesting in airfield infrastructure.


Conventionally, researchers study pulse propagation by coupling pulses into a medium and deducing what goes on inside from the radiation that is transmitted or reflected. Now a team from the University of Twente in Enchede, the Netherlands, has found a way to track the group and phase velocities of a femtosecond laser pulse inside a photonic structure using a heterodyne-detection, phase-sensitive photon scanning tunneling microscope.

The researchers used a frequency-doubled, Ti:sapphire-pumped optical parametric oscillator to produce a 300-fs-long pulse inside a silicon nitride planar-channel waveguide. They captured snapshots of the pulse's position while moving the microscope's reference point along the medium with it. They then compiled the snapshots to form a full picture of what was happening to the pulse in the waveguide.

The team expects this methodology to lend more insight into the dynamic behaviors of photonic crystals and integrated optical circuits.


Social sites are extremely popular among users but user interactions in most sites revolve around relatively simple tasks, such as uploading resources, tagging and poking friends. We believe that social sites can go beyond simple interactions among individuals and offer valuable services to well-defined, closed, communities (e.g., an academic, corporate or scientific community). In this paper, we present an example of a closed-community social system, CourseRank, an educational and social site where Stanford students can explore course offerings and plan their academic program. We perform an analysis of 12 months worth of CourseRank data including user contributed information, such as ratings and comments, as well as information extracted from the user logs, and we analyze several aspects of user interactions and user-contributed content in the site, such as activity levels, user behavior and user content quality. Our findings provide useful insights with respect to the potential of closed-community social sites.


Neural networks with deterministic binary weights using the Straight-ThroughEstimator (STE) have been shown to achieve state-of-the-art results, but their training process is not well-founded. This is due to the discrepancy between the evaluated function in the forward path, and the weight updates in the backpropagation, updates which do not correspond to gradients of the forward path. Efficient convergence and accuracy of binary models often rely on careful finetuning and various ad-hoc techniques. In this work, we empirically identify and study the effectiveness of the various ad-hoc techniques commonly used in the literature, providing best-practices for efficient training of binary models. We show that adapting learning rates using second-moment methods is crucial for the successful use of the STE, and that other optimisers can easily get stuck in local minima. We also find that many of the commonly employed tricks are only effective towards the end of the training, with these methods making early stages of the training considerably slower. Our analysis disambiguates necessary from unnecessary ad-hoc techniques for the training of binary neural networks, paving the way for future development of solid theoretical foundations for these. Our newly-found insights further lead to new procedures which make training of existing binary neural networks notably faster.


Herein, we report the synthesis of a non-precious metal dual-doped catalyst. Melamine and lipoic acid were used as precursors for the nitrogen and sulfur dopant atoms, respectively, which were mixed with iron precursors and carbon black and pyrolyzed at 700 °C to yield the catalyst Fe-M-LA/C. Fe-M-LA/C shows high oxygen reduction reaction (ORR) capability, with an almost-ideal electron transfer number of 3.99. It shows almost no degradation after potential cycling for 30 000 cycles, and the structural analysis indicates that a graphene-like structure of Fe-M-LA/C can improve its ORR activity, electrical conductivity, and corrosion resistance. X-ray photoelectron spectroscopy (XPS) results show that the catalyst has high contents of pyridinic- and quaternary N atoms and thiophene S atoms that can significantly enhance the ORR performance of Fe-M-LA/C. X-ray absorption spectroscopy (XAS) data show that the oxidation state of iron and the interatomic distance of the heteroatoms in Fe-M-LA/C play an important role in determining the ORR ability. These data confirm that the presence of a nitrogen and sulfur dual-doped –Fe–N–S– structure can enhance the ORR kinetics.


Although scholars have long recognized the consequences of sex-based labor market segregation for gendered outcomes in conventional wage-and-salary employment, comparatively little is known about the implications for entrepreneurship. We call attention to implications stemming from manifestations at distinct levels of analysis, specifically to the differential structural positions that men and women are likely to occupy as employees and to the degree of sex-based labor market segregation in a country overall. We hypothesize that the gendering of labor market positions will have the first-order effect of reducing women's likelihood of acquiring entrepreneurship-relevant resources, experiencing entrepreneurial career previews, and being exposed to industry opportunity spaces for launching new firms, which will have the second-order effect of lowering their start-up ease perceptions relative to men's. We further suggest that this gender gap will widen in societies with more highly sex-segregated labor markets. Data from 15,742 employees in 22 European countries provide strong support for these claims. By demonstrating how pre-entry assessments of entrepreneurship are influenced by gendered employment experiences at the individual level and gendered labor market regimes at the country level, this study lays a foundation for further multilevel research on the relationship between institutionalized labor market practices and entrepreneurial activity.


Different techniques have been used to prove several transference theorems of the form "nontrivial algorithms for a circuit class C yield circuit lower bounds against C". In this survey we revisit many of these results. We discuss how circuit lower bounds can be obtained from derandomization, compression, learning, and satisfiability algorithms. We also cover the connection between circuit lower bounds and useful properties, a notion that turns out to be fundamental in the context of these transference theorems. Along the way, we obtain a few new results, simplify several proofs, and show connections involving different frameworks. We hope that our presentation will serve as a self-contained introduction for those interested in pursuing research in this area.


Abstract. The traditional approach for defining sinkholes characteristics is based on topographic maps and air photographs with derived digital terrain models. This method is sometimes not accurate, requiring costly, time consuming and potentially dangerous fieldwork. Investigations have shown that airborne scanning laser data (lidar) is useful in detection of karst depressions due to the high density of ground points that can be obtained. This is especially important under dense forest canopy, where classical photogrammetric methods do not allow ground points to be measured. The objective of this work was to map and determine geomorphometric characteristics of a large number of sinkholes located in a diverse karst terrain under a dense forest tree-canopy using lidar data. We tested an algorithm described in previous literature which uses only information from the DTM. It is based on water flow simulations on a surface (DTM) and incorporates four phases: (i) watershed delineation, (ii) confining of sinkholes, (iii) confining of higher rank sinkholes and (iv) extraction of non-karstic sinkholes. Sinkholes were confined by effluent level with cells below the effluent level designated as part of the sinkhole. In the third step sinkholes were ranked according to their location and size – first rank sinkholes are the smallest and are located within a larger sinkhole. Results are that the sinkhole fraction of 1st, 2nd, 3rd, 4th and 5th rank in the study area was 3.25 %, 4.26 %, 5.68 %, 3.65 % and 3.14 %, respectively. Sinkhole distribution shows a peculiar directionality in their spatial distribution, which seems to be significantly towards a northwest – southeast direction. It was not possible to compare results with ground-truth data due to very low accessibility, nevertheless a statistical and visual assessment of the results shows that lidar is a very effective technique to model sinkholes under dense canopy.


Internet Engineering Task Force (IETF), in IPv6, allowed nodes to Autoconfigure using neighbour discovery protocol. Neighbour Discovery (ND) and Address auto- configuration mechanisms may be protected with IPSec Authentication Header (AH). Protecting all traffic will include Address Resolution Protocol. To protect this, IPSec will need agreed Key. For Key setup, UDP packet is sent, which requires IPSec for secure communication. So IPSec requires Agreed Key and for Key setup IPSec is needed, this creates a loop. To solve this problem Locally Authentication Process is presented in this paper. This process will provide a certificate of ownership of IP address on network Interface card and Public key to provide authorization. On the other hand, it will also reduce the network load.


It is well established that allergy development can be prevented by repeated low-dose exposure to contact allergens. Exactly which immune mechanisms are responsible for this so-called low zone tolerance (LZT) is not clear, although CD8⁺ suppressor T cells are known to have a role. Here, we show that TNF released by tolerogenic CD11⁺CD8⁺ DCs located in skin-draining lymph nodes is required and sufficient for development of tolerance to contact allergens in mice. DC-derived TNF protected mice from contact allergy by inducing apoptosis in allergen-specific effector CD8⁺ T cells via TNF receptor 2 but did not contribute to the generation and function of the regulatory T cells associated with LZT. The TNF-mediated killing mechanism was induced in an allergen-specific manner. Activation of tolerogenic DCs by LZT CD8⁺ suppressor T cells and enhanced TNF receptor 2 expression on contact allergen-specific CD8⁺ effector T cells were required for LZT. Our findings may explain how tolerance protects from allergic diseases, which could allow for the development of new strategies for allergy prevention.


In this paper some considerations about the application of nanocrystalline alloys in toroidal cores for current transformers used for measurement purposes are presented. Based on the electromagnetic properties of these materials, such as high relative magnetic permeability, magnetic flux density saturation, high resistivity and low hysteresis losses are discussed. Also, will be discussed how the former characteristics affect the current transformer performance. From experimental results, it can be concluded that the use of nanocrystalline alloys in the current transformer cores can contribute to the reduction of phase errors, improving thus the accuracy class.


This chapter explores the development of concussion and CTE as issues in sport, through the lens of medicalisation. It argues that medicalisation processes are evident at three distinct levels: namely at a conceptual, institutional and interactional level. Consequently we see: 1) that biomedical vocabularies have come to structure public understanding of concussion through, e.g. discussions of the power of neuroscience to identify CTE; 2) that biomedical practices are used to "manage" concussion through, e.g., the institutionalisation of diagnostic and return to play protocols; and 3) that biomedical actors have become centrally placed as the ultimate "cure" of the social problem of concussion through, e.g., and assertion of the primacy of "individual clinical judgement" in interpreting and applying concussion guidelines. The paper explores the dynamics and consequences of these processes, highlighting how the unevenness of these process with medicalisation at the conceptual level being considerably more extensive that the efficacy of treatment at the interactional level would warrant. Moreover, it suggests that the disparity between in the extent of moderation over different domains is partly responsible for the heightened level of social concern in relation to concussion and CTE. The chapter concludes with some practical reflections on the consequences of this medicalisation process, locating the enabling and constraining effects within a framework of medical ethics.


Methane seeps are globally distributed geologic features in which reduced fluid from below the seafloor is advected upward and meets the oxidized bottom waters of Earth's oceans. This redox gradient fuels chemosynthetic communities anchored by the microbially-mediated anaerobic oxidation of methane (AOM). Both today and in Earth's past, methane seeps have supported diverse biological communities extending from microorgansisms to macrofauna and adding to the diversity of life on Earth. Simultaneously, the carbon cycling associated with methane seeps may have played a significant role in modulating ancient Earth's climate, particularly by acting as a control on methane emissions. The AOM metabolism generates alkalinity and dissolved inorganic carbon (DIC) and at a 2:1 ratio, promoting the abiogenic, or authigenic, precipitation of carbonate minerals. Over time, these precipitates can grow into pavements covering hundreds of square meters on the seafloor and dominating the volumetric habitat space available in seep ecosystems. Importantly, carbonates are incorporated into the geologic record and therefore preserve an inorganic (i.e., d13C) and organic (i.e., lipid biomarker) history of methane seepage. However, the extent to which preserved biomarkers represent a snapshot of microorganisms present at the time of primary precipitation, a time-integrated history of microbial assemblages across the life cycle of a methane seep, or a view of the final microorganisms inhabiting a carbonate prior to incorporation in the sedimentary record is unresolved. This thesis addresses the ecology of carbonate-associated seep microorganisms. Chapters One and Two contextualize the extant microbial diversity on seep carbonates versus within seep sediments, as determined through 16S rRNA gene biomarkers. Small, protolithic carbonate "nodules" recovered from within seep sediments are observed to be capable of capturing surrounding sediment-hosted microbial diversity, but in some cases also diverge from sediments. Meanwhile, lithified carbonate blocks recovered from the seafloor host microbial assemblages demonstrably distinct from seep sediments (and seep nodules). Microbial 16S rRNA gene diversity within carbonate samples is well-differentiated by the extent of contemporary seepage. In situ seafloor transplantation experiments further demonstrated the microbial assemblages associated with seep carbonates to be sensitive to seep quiescence and activation on short (13-month) timescales. This was particularly true for organisms whose 16S rRNA genes imply physiologies dependent on methane or sulfur oxidation. With an improved understanding of the modern ecology of carbonate-associated microorganisms, Chapter Three applies intact polar lipid (IPL) and core lipid analyses to begin describing whether, and to what extent, geologically relevant biomarkers mimic short-term dynamics observed in 16S rRNA gene profiles versus archive a record of historic microbial diversity. Biomarker longevity is determined to increase from 16S rRNA genes to IPLs to core lipids, with IPLs preserving microbial diversity history on timescales more similar to 16S rRNA genes than core lipids. Ultimately, individual IPL biomarkers are identified which may be robust proxies for determining whether the biomarker profile recorded in a seep carbonate represents vestiges of active seepage processes, or the profile of a microbial community persisting after seep quiescence.


In this paper, we review the use of satellite-based remote sensing in combination with in situ data to inform Earth surface modelling. This involves verification and optimization methods that can handle both random and systematic errors and result in effective model improvement for both surface monitoring and prediction applications. The reasons for diverse remote sensing data and products include (i) their complementary areal and temporal coverage, (ii) their diverse and covariant information content, and (iii) their ability to complement in situ observations, which are often sparse and only locally representative. To improve our understanding of the complex behavior of the Earth system at the surface and sub-surface, we need large volumes of data from high-resolution modelling and remote sensing, since the Earth surface exhibits a high degree of heterogeneity and discontinuities in space and time. The spatial and temporal variability of the biosphere, hydrosphere, cryosphere and anthroposphere calls for an increased use of Earth observation (EO) data attaining volumes previously considered prohibitive. We review data availability and discuss recent examples where satellite remote sensing is used to infer observable surface quantities directly or indirectly, with particular emphasis on key parameters necessary for weather and climate prediction. Coordinated high-resolution remote-sensing and modelling/assimilation capabilities for the Earth surface are required to support an international application-focused effort.


One of the critical tasks of post-Soviet Russia is the transformation of its education system. Focusing on higher education, I analyze recent higher education reform efforts in three broad periods. I begin with the Soviet legacy bequeathed by the seven decades of GOSPLAN/Party dominance, and then discuss the perestroika reforms that ended abruptly with the breakup of the Soviet Union. Second, I discuss the reform effort during the Yeltsin years. The new environment coupled with a default policy of decentralization and educational autonomy resulted in a laissez-faire period that produced a number of challenges and negative consequences for higher education. Third, I discuss Putin's approach to higher education reform in the second decade of post-Soviet Russia. I argue that Putin pursued a directed development approach where central authorities implemented regulatory and fiscal policy with the aim of realizing Putin's vision of a tiered system of higher education institutions in Russia. Next, I present a discussion of contemporary Russians' perspectives on higher education gleaned from recent surveys. I conclude that for the near future, leaders in post-Soviet Russia will continue to utilize tools and approaches similar to their Soviet predecessors—e.g., five year plans—and Russian society will continue to acquiesce in the plan.


In an increasingly interconnected world, people need to learn to respond constructively to cultural difference. Since foreign language learners are regularly presented with cultural difference as a matter of course, foreign language education provides an ideal space within which to explore issues that arise. How should foreign language educators manage the evaluation of difference in foreign language education? I am not aware of any research in this area. Three teaching approaches were identified. Firstly, a non- judgmental stance can be adopted with a view to empathising with others intellectually, which requires the development of certain cognitive and communication skills. Secondly, a judgmental stance can be adopted with a view to raising unconscious values to the conscious level in order to control them and develop critical cultural awareness. Thirdly, in addition to the second approach, teachers can also attempt to change learner values in support of human rights and the development of democratic society. A complex case study based on action research was conducted to examine these teaching approaches in intercultural language education in a tertiary education context in Japan. Qualitative data were gathered over a nine-month period from thirty-six student participants and me as teacher-researcher. Data gathered from the student participants indicate that (1) whilst empathy can develop communication skills and self-awareness, some students may also feel insecure about being influenced by others (2) whilst adopting a judgmental stance may empower students to take responsibility for their choices, many Japanese students may reject the process stating cultural preferences for preserving harmony, and (3) student value and concept change is a likely product of encounters with cultural difference regardless of teaching approach. This thesis will present relevant data in context and present a model that integrates all three teaching approaches. Research is called for in relation to value and concept shift in foreign language education that also considers cultural preferences.


The inclusion of identity management in the cloud computing landscape represents a new business opportunity for providing what has been called Identity Management as a Service (IDaaS). Nevertheless, IDaaS introduces the same kind of problems regarding privacy and data confidentiality as other cloud services; on top of that, the nature of the outsourced information (users' identity) is critical. Traditionally, cloud services (including IDaaS) rely only on SLAs and security policies to protect the data, but these measures have proven insufficient in some cases; recent research has employed advanced cryptographic mechanisms as an additional safeguard. Apart from this, there are several identity management schemes that could be used for realizing IDaaS systems in the cloud; among them, OpenID has gained crescent popularity because of its open and decentralized nature, which makes it a prime candidate for this task. In this paper we demonstrate how a privacy-preserving IDaaS system can be implemented using OpenID Attribute Exchange and a proxy re-encryption scheme. Our prototype enables an identity provider to serve attributes to other parties without being able to read their values. This proposal constitutes a novel contribution to both privacy and identity management fields. Finally, we discuss the performance and economical viability of our proposal.


This paper explores the factors that account for the receipt of remittances across households in Moldova who have migrants abroad. Unlike most of the existing literature, we approach our research question from the perspective of the recipient household and use it to interpret the determinants/motivations of remittances. Our results show that a combination of household and migrant characteristics and some community level variables are the key elements in explaining the remittance behaviour in Moldova. Drawing from these estimates, we conclude that altruism and investment (proxied by the level of economic development at the regional level) are the two main motives behind remittance flows to Moldova.


The effect of visible LED power (λmax = 402 nm, 451 nm) on kinetics and control of direct photoactivation RAFT polymerisations of acrylamide and dimethylacrylamide are investigated. By increasing power supplied to the LEDs from 6 to 208 W, the polymerisation time required to reach >85% conversion is reduced from 12 hours to 11 minutes for acrylamide. Similar conversions are shown to be obtainable in 5 minutes for dimethylacrylamide, all without any exogenous photoinitiator or catalyst. This increase in polymerisation rate is attributed to an increase in both photon flux and a coincident increase in polymerisation temperature at higher light intensities. With both 402 nm and 451 nm LEDs exciting the same n → π* electronic transition, little difference in rate of polymerisation is seen between the two light sources. Minimal reduction in polymerisation control is observed at high irradiation intensity for acrylamide, while an increased production of low molecular weight dead chains is observed for dimethylacrylamide. This is shown to be mitigated by controlling the polymerisation temperature to 17 °C which caused both a reduction in low molecular weight tailing and an increased polymerisation time. Visible light direct photoactivation RAFT is also shown to have application in the synthesis of ultra-high molecular weight acrylamide polymers (Mn > 1 000 000 g mol−1).


In this paper, the smart management of buildings energy use by means of an innovative renewable micro-cogeneration system is investigated. The system consists of a concentrated linear Fresnel reflectors solar field coupled with a phase change material thermal energy storage tank and a 2 kWe/18 kWth organic Rankine cycle (ORC) system. The microsolar ORC was designed to supply both electricity and thermal energy demand to residential dwellings to reduce their primary energy use. In this analysis, the achievable energy and operational cost savings through the proposed plant with respect to traditional technologies (i.e., condensing boilers and electricity grid) were assessed by means of simulations. The influence of the climate and latitude of the installation was taken into account to assess the performance and the potential of such system across Europe and specifically in Spain, Italy, France, Germany, U.K., and Sweden. Results show that the proposed plant can satisfy about 80% of the overall energy demand of a 100 m2 dwelling in southern Europe, while the energy demand coverage drops to 34% in the worst scenario in northern Europe. The corresponding operational cost savings amount to 87% for a dwelling in the south and at 33% for one in the north.


OBJECTIVES
This study assessed the effects of sociodemographic variables on the smoking behavior of African Americans.

METHODS
Data for 14,397 African-American respondents (18-64 years old) to the National Health Interview Survey in the years 1990 through 1993 were examined in multivariate models.

RESULTS
Age was the strongest predictor of smoking, and men were at least 1.75 times as likely as women to be smokers (P < .001).

CONCLUSIONS
The Year 2000 goal of an 18% prevalence rate among African-American adults may not be attained without major community interventions focusing on male and middle-aged African Americans.


The Integrated Stress Response (ISR) and the Unfolded Protein Response (UPR) are signaling programs that enable cellular adaptation to stressful conditions like hypoxia and nutrient deprivation in the tumor microenvironment. An important effector of these pathways is ATF4, a transcription factor that regulates genes involved in redox homeostasis, amino acid metabolism and transport, autophagy, and angiogenesis. However, prolonged activation of the UPR/ISR and resultant ATF4 expression can be cytotoxic under certain conditions. In these studies, we characterized a small molecule compound, E235, which activated the ISR and dose-dependently increased levels of ATF4 in transformed cells. A dose-dependent decrease in viability was observed in several mouse and human tumor cell lines, and knockdown of ATF4 significantly increased the anti-proliferative effects of E235. Interestingly, low μM doses of E235 induced senescence in many cell types. E235-mediated induction of senescence was not dependent on p21 or p53; however, p21 conferred protection against the growth inhibitory effects of E235. Treatment with E235 resulted in an increase in cells arrested at the G2/M phase. E235 also activated DNA damage response signaling, although E235 did not appear to cause physical DNA damage. Induction of γ-H2AX was abrogated in ATF4 knockdown cells. Together, these results suggest that modulation of the ISR pathway with the small molecule E235 could be a promising anti-tumor strategy. We also investigated the potential role of ATF4 in tumor metastasis. Constitutive knockdown of ATF4 expression in HT1080 fibrosarcoma cells completely prevented the lung colonization of these cells when injected intravenously in mice. This phenomenon may be tumor type specific however, as ATF4 ablation in mouse mammary carcinoma cells had no effect on the ability of these cells to colonize various organs of the mice. In addition, we generated HT1080 cells with an inducible knockdown of ATF4 and demonstrated an increased tumor growth rate upon downregulation of ATF4 expression. However, ATF4 knockdown did not affect the migration of HT1080 cells. This, together with results from a colleague showing that ATF4 protects cells from anoikis, led us to propose that ATF4 may be facilitating metastasis by protecting tumor cells during detachment and circulation. Degree Type Dissertation Degree Name Doctor of Philosophy (PhD) Graduate Group Pharmacology First Advisor Constantinos Koumenis This dissertation is available at ScholarlyCommons: http://repository.upenn.edu/edissertations/692


The Chapter 2 is devoted to the study of the transport properties of a quantum wire, described by the Tomonaga-Luttinger model, in the presence of a backscattering potential provided by several point-like or extended time-dependent impurities (barriers) and find regimes of conductance enhancement. In Chapte 3 we study a set of crossed 1D systems, which are coupled with each other via tunnelling at the crossings. Concentrating on the case of a single crossing, we were able to explain recent experiments on crossed metallic and semiconducting nanotubes, which showed the presence of localized states in the region of crossing. The Chapter 4 treats the effects of disorder and interactions in a quantum Hall ferromagnet. We study the problem by projecting the original fermionic Hamiltonian into magnon states, which behave as bosons in the vicinity of the ferromagnetic ground state. The approach permits the reformulation of a strongly interacting model into a non-interacting one. The latter is a non-perturbative scheme that consists in treating the two-particle neutral excitations of the electron system as a bosonic single-particle. Indeed, the employment of bosonization facilitates the inclusion of disorder in the study of the system. It has been shown previously that disorder may drive a quantum phase transition in the Hall ferromagnet. However, such studies have been either carried out in the framework of the nonlinear sigma model, as an effective low-energy theory, or included the long-range Coulomb interaction in a quantum description only up to the Hartree-Fock level. Here, we establish the occurrence of a disorder-driven quantum phase transition from a ferromagnetic 2DEG to a spin glass phase by taking into account interactions between electrons up to the random phase approximation level in a fully quantum description. In the Chapter 5 we derive and discuss an experimentally realistic model describing ultracold atoms in an optical lattice including a commensurate, but staggered, Zeeman field. The resulting band structure is quite exotic; fermions in the third band have an unusual rounded picture-frame Fermi surface (essentially two concentric squircles), leading to imperfect nesting. We develop a generalized theory describing the spin and charge degrees of freedom simultaneously, and show that the system can develop a coupled spin-charge-density wave order. This ordering is absent in studies of the Hubbard model that treat spin and charge density separately.


This paper describes our experience with the design and implementation of a distributed debugger for C/PVM programs within the scope of the SEPP and HPCTI Copernicus projects. These projects aimed at the development of an integrated parallel software engineering environment based on a high-level graphical parallel programming model (GRAPNEL) and a set of associated tools supporting graphical edition, compilation, simulated and real parallel execution, testing, debugging, performance monitoring, mapping, and load balancing. We discuss how the development of the debugging tool was strongly influenced by the requirements posed by other tools in the environment, namely support for high-level graphical debugging of GRAPNEL programs, and support for the integration of static and dynamic analysis tools. We describe the functionalities of the DDBG debugger and its internal architecture, and discuss its integration with two separate tools in the SEPP/HPCTI environment: the GRED graphical editor for GRAPNEL programs, and the STEPS testing tool for C/PVM programs.


When selecting habitats, herbivores must weigh multiple risks, such as predation, starvation, toxicity, and thermal stress, forcing them to make fitness trade-offs. Here, we applied the method of paired comparisons (PC) to investigate how herbivores make trade-offs between habitat features that influence selection of food patches. The method of PC measures utility and the inverse of utility, relative risk, and makes trade-offs and indifferences explicit by forcing animals to make choices between two patches with different types of risks. Using a series of paired-choice experiments to titrate the equivalence curve and find the marginal rate of substitution for one risk over the other, we evaluated how toxin-tolerant (pygmy rabbit Brachylagus idahoensis) and fiber-tolerant (mountain cottontail rabbit Sylviagus nuttallii) herbivores differed in their hypothesized perceived risk of fiber and toxins in food. Pygmy rabbits were willing to consume nearly five times more of the toxin 1,8-cineole in their diets to avoid consuming higher levels of fiber than were mountain cottontails. Fiber posed a greater relative risk for pygmy rabbits than cottontails and cineole a greater risk for cottontails than pygmy rabbits. Our flexible modeling approach can be used to (1) quantify how animals evaluate and trade off multiple habitat attributes when the benefits and risks are difficult to quantify, and (2) integrate diverse risks that influence fitness and habitat selection into a single index of habitat value. This index potentially could be applied to landscapes to predict habitat selection across several scales.


Recently, the field of knowledge representation is drawing a lot of inspiration from database theory. In particular, in the area of description logics and ontology languages, interest has shifted from satisfiability checking to query answering, with various query notions adopted from databases, like (unions of) conjunctive queries or different kinds of path queries. Likewise, the finite model semantics is being established as a viable and interesting alternative to the traditional semantics based on unrestricted models.

In this paper, we investigate diverse database-inspired reasoning problems for very expressive description logics (all featuring the worrisome trias of inverses, counting, and nominals) which have in common that role paths of unbounded length can be described (in the knowledge base or of the query), leading to a certain non-locality of the reasoning problem. We show that for all the cases considered, undecidability can be established by very similar means.

Most notably, we show undecidability of finite entailment of unions of conjunctive queries for a fragment of SHOIQ (the logic underlying the OWL DL ontology language), and un-decidability of finite entailment of conjunctive queries for a fragment of SROIQ (the logical basis of the more recent and popular OWL 2 DL standard).


While the influence of intramolecular electric fields is a known feature in enzymes, the use of oriented external electric fields (EEF) to enhance or inhibit molecular reactivity is a promising topic still in its infancy. Herein we will explore computationally the effects that EEF can provoke in simple molecules close to the absolute zero, where quantum tunnelling (QT) is the sole mechanistic option. We studied three exemplary systems, each one with different reactivity features and known QT kinetics: π bond-shifting in pentalene, Cope rearrangement in semibullvalene, and cycloreversion of diazabicyclohexadiene. The kinetics of these cases depend both on the field strength and its direction, usually giving subtle but remarkable changes. However, for the cycloreversion, which suffers large changes on the dipole through the reaction, we also observed striking results. Between the effects caused by the EEF on the QT we observed an inversion of the Arrhenius equation, deactivation of the molecular fluxionality, and stabilization or instantaneous decomposition of the system. All these effects may well be achieved, literally, at the flick of a switch.


INTRODUCTION
Child and Adolescent Forensic Psychiatry involves a multidisciplinary assessment at the courts' requested to assist them in the process of justice delivery.

MATERIAL AND METHODS
Retrospective study which included 233 forensic requests to two child and adolescent psychiatrists from Coimbra's HP-CHUC Child and Adolescent Psychiatry Department between 1998 and 2012.

RESULTS
Biographic, psychopathology, social and family aspects were analyzed. The response time throughout the process, the origin and nature of the request's and the type of process which originated the request were also assessed. The authors identified the involved professionals and whether they needed to go to court. When there were questions, they evaluated the capacity to answer them, the forensic difficulties and solutions found, and the presence of recommendations.

DISCUSSION
The obtained results met the clinical experience and literature regarding demography and psychopathology. As for the difficulties, there were a number of aspects which could be improved by both parts, aiming to ameliorate the articulation between Health and Justice.

CONCLUSION
With this study it was possible to reflect on the authors forensic practice, in order to develop a closer partnership with the courts to promote the real 'best interests' of children/adolescents and their families.


This paper seeks to open up debate around context and the re-analysis of stored qualitative data. How to ensure that subsequent users of deposited datasets can appreciate and be guided by the context of the original study? The paper introduces the idea of hypertext as one way of facilitating this. We discuss how 'context' might be thought through in particular relation to ethnography, where it is frequently difficult to distinguish between data and context, and highlight some of the inherent problems in the notion of archiving ethnographic context. In a discussion focusing in on multimedia, we draw attention to the different kinds of contextual information that are necessary to interpret data in different media forms. The paper's starting position is that originators of data and re-users have in front of then a qualitatively different kind of knowledge-base, due to the fact that data and data-records are not the same thing. This doesn't rule out re-use but does imply that quite full and careful kinds of documentation are necessary to try and make it sufficiently rigorous, a demand which also, however, has to be balanced against the dangers of information overload. These challenges lead us to question whether the traditional archiving model is the most suitable way of communicating context to re-users; we present some of our insights from work on hypertext to explore the potential of the hyperlink as a key contextualising tool.


In an effort to better understand the conditions that led to complete collapses of the World Trade Center Towers and WTC 7, we apply scanning-electron-microscope (SEM) and energy dispersive x-ray spectroscopy (XEDS) methods to analyze the dust generated, with an emphasis on observed micro-spheres in the WTC dust. The formation of molten spheres with high iron contents along with other species in the WTC dust required extremely high temperatures. Our results are compared with those of other laboratories. The temperatures required for the molten sphere-formation and evaporation of materials as observed in the WTC dust are significantly higher than temperatures associated with the burning of jet fuel and office materials in the WTC buildings.


In Blake we observe the transition from a theological concept of enthusiasm to a practice of literary-critical engagement as enthusiasm. Although this transition is often eclipsed by the current historicist tendency to locate Blake in the 1790s, with roots even earlier, Blake's enthusiasm performs a work that progressive critics will ask of emotion for the next two hundred years: to supply immediate, experiential evidence of a transformative agency whose effects cannot otherwise be measured. Historicist interest in attaching Blake to premodern affects is bound up with a modern desire to mobilize enthusiasm anew and catalyze a future beyond modernity. Sartre's The Emotions provides a useful framework for understanding the aspirations and anxieties that have led criticism to stake its claims to agency on the evidence of emotion. Describing a machine-world that points back to the constraints of Blake's Urizenic starry mill and forward to the ideological systems we associate with criticism after Foucault, Sartre helps identify a critical legacy that posits a "magical" agency of emotion within and against instrumental reason. He also raises key questions about the origin and efficacy of such affective transformation. When do critical emotions serve as a proxy for the agency we feel we lack? When, if ever, do they open onto a world indifferent to our desires for transformation? Is it possible to think of reading as something other than empowerment?


According to the American Cancer Society, Cancer is the second most common cause of death in the United States, only exceeded by heart disease. Over the past decade, deciphering the complex structure of individual cells and understanding the symptoms of cancer disease has been a highly emphasized research area. The exact cause of Cancer and the genetic heterogeneity that determines the severity of the disease and its response to treatment has been a great challenge. Researchers from the engineering discipline have increasingly made use of recent technological innovations, namely the Atomic Force Microscope (AFM), to better understand cell physics and provide a means for cell biomechanical profiling. The presented work's research objective is to establish a fundamental framework for the development of novel biosensors for cell separation and disease diagnosis. By using AFM nanoindentation, several studies were conducted to identify key distinctions in the trends of cell viscoelasticity between healthy, nontumorigenic cells and their malignant, highly tumorigenic counterparts. The possibility of identifying useful "biomarkers" was also investigated. Due to the lack of an available human ovarian cell line, experiments were done on a recently developed mouse ovarian surface epithelial (MOSE) cell line, which resembles to human cell characteristics and represents early, intermediate, and late stages of the ovarian cancer. Material properties were extracted via Hertz model contact theory. The experimental results illustrate that the elasticity of late stage MOSE cells were 50% less than that of the early stage. Cell viscosity also decreased by 65% from early to late stage, indicating that the increase in cell deformability directly correlates with increasing levels of malignancy. Various cancer treatment and component-specific drugs were used to identify the causes for the changes in cell biomechanical behavior, depicting that the decrease in the concentration levels of cell structural components, predominantly the actin filament framework, is directly associated with the changes in cell biomechanical property. The investigation of MOSE cells being subject to multiple mechanical loads illustrated that healthy cells react to shear forces by stiffening up to 25% of their original state. On the other hand, cancerous cells are void of such response and at times show signs of decreasing rigidity. Finally, deformation studies on MOSE cancer stem cells have shown that these cells carry a unique elasticity profile among other cell stage phenotypes that could allow for their detection. The results herein carry great potential into contributing to cell separation methods and analysis, furthering the understanding of cell mechanism dynamics. While prior literature emphasizes on the elastic modulus of cells, the study of cell viscosity and other key material properties holds a critical place in the realistic modeling of these complex microstructures. A comprehensive study of individual cells holds a great amount of promise in the development of effective clinical research in the fight against cancer.


Body temperature and movement patterns of Angus Hereford crossbred (AH) vs. Raramuri Criollo (RC) nursing cows were monitored in summer 2016 and 2017. AH and RC cows grazed separately in two adjacent Chihuahuan Desert pastures (1190ha, 1165ha) in a crossover design for 4 weeks each year. Body temperature (BodyT) was monitored at 10 min intervals by placing blank CIDRs containing a temperature logger in 10 cows per breed. Seven to 9 AH and RC cows were also fitted with GPS collars that recorded position and ambient temperature (CollarT) at 10 min intervals. A landscape thermal map (LandT) was developed for habitat analysis. Data were analyzed within four daytime segments: dawn (sunrise to 9AM); pre-noon (9AM to noon); post-noon (noon to 3PM); and dusk (3PM to sunset). ANOVA was used to determine whether BodyT, animal movement, CollarT, and mean LandT position within each day segment were different for AH vs. RC cows. Breed nested within Year*Pasture was treated as the experimental unit. BodyT increased as a day progressed and was higher (P < 0.05) in AH vs. RC during post-noon (38.83 vs. 38.42oC) and dusk (39.22 vs. 38.70oC). Compared to AH counterparts, RC cows traveled farther (4.7 vs. 2.7 km*daytime h-1, P < 0.05), at higher velocities (5.9 vs. 3.5 m*min-1, P < 0.05) and spent more time grazing (5.6 vs. 4.3 daytime h; P < 0.05) and traveling (0.7 vs. 0.3 daytime h; P < 0.05) during all four daytime segments. Largest breed differences were observed during the hottest segments of the day (post-noon and dusk). Increasing CollarT throughout a day was associated with selection of cooler landscape locations (LandT) in both breeds. Apparent lower body heat load in RC cows may reduce constraints on their movement patterns compared to AH cows grazing Chihuahuan Desert rangeland in summer.


The policy measures taken to date in the Asia-Pacific region are helping to cushion the blow of the global recession. Monetary and fiscal policy stimulus has been strong and there has been considerable attention given to strengthening the financial system. Questions, however, remain about how well the short-term responses fit into a broader medium-term framework for sound monetary policy, fiscal policy and institutional reforms. I will argue that actions to date have been very important for short-term stabilisation but may exacerbate key medium-term risks associated with enduring global imbalances. The analysis also raises some questions about the benefits of emphasising export-led growth strategies in the region in the future.


Many adherents to the various psychotherapeutic traditions agree that the therapeutic relationship is actively shaped by the personal identities and needs of patient and therapist. Invariably, during the course of psychotherapy, therapist and patient engage in an "intersubjective negotiation" based on their respective individualities. In this series of creative scholarly essays arranged in eight "dialogues," leading clinicians wrestle with questions of race, culture, gender, and sexuality as they apply to the therapeutic relationship. Each dialogue begins with an original chapter contribution by a clinician that includes a detailed discussion of the psychotherapeutic process, especially with regard to the negotiation of complex and difficult interactions between patient and therapist. Scholars with differing personal and professional backgrounds then offer chapters that develop ideas presented in the opening chapter, and in a closing chapter, the clinician who initiated the dialogue provides some synthesis and elaboration in response.


In The Art of Causal Conjecture, Glenn Shafer lays out a new mathematical and philosophical foundation for probability and uses it to explain concepts of causality used in statistics, artificial intelligence, and philosophy.The various disciplines that use causal reasoning differ in the relative weight they put on security and precision of knowledge as opposed to timeliness of action. The natural and social sciences seek high levels of certainty in the identification of causes and high levels of precision in the measurement of their effects. The practical sciences--medicine, business, engineering, and artificial intelligence--must act on causal conjectures based on more limited knowledge. Shafer's understanding of causality contributes to both of these uses of causal reasoning. His language for causal explanation can guide statistical investigation in the natural and social sciences, and it can also be used to formulate assumptions of causal uniformity needed for decision making in the practical sciences.Causal ideas permeate the use of probability and statistics in all branches of industry, commerce, government, and science. The Art of Causal Conjecture shows that causal ideas can be equally important in theory. It does not challenge the maxim that causation cannot be proven from statistics alone, but by bringing causal ideas into the foundations of probability, it allows causal conjectures to be more clearly quantified, debated, and confronted by statistical evidence.


This article describes the evolution of past/perfective subject-verb agreement morphology in the Tukanoan family, reconstructing relevant aspects of Proto-Tukanoan verbal morphology and delineating the subsequent diachronic development of verbal subject agreement morphology in the Eastern branch of the family. We argue that suffixes that cumulatively expone past/perfective and person, number, and gender (png) subject agreement resulted from the fusion of post-verbal demonstratives/pronouns expressing png information with suffixes expressing past/perfective tam information. We propose that different png agreement categories developed at successive stages in the diversification of the family, with third person masculine singular subject agreement emerging before other png categories, followed by animate plural agreement, then finally by the development of third person feminine agreement. The result in Eastern Tukanoan was a cross-linguistically unusual agreement system that contrasts four agreement categories: (i) first and second person singular and third person inanimate (singular and plural); (ii) third person animate masculine singular; (iii) third person animate feminine singular; and (iv) third animate plural.


Background Self-care restriction is a frequent form of disability in older adults and is associated with joint pain. The natural history of self-care restriction in older adults with joint pain is unknown. Objectives To (i) describe the frequency of onset and persistence of self-care restriction (ii) establish whether joint-specific characteristics are associated with onset and persistence (iii) identify potential predictors of onset and persistence of self-care restriction in community-dwelling older adults with joint pain. Methods Data was collected in a population-based prospective cohort study (baseline and 3-year follow-up) of joint pain in adults aged 50 years and over in the North Staffordshire Osteoarthritis Project (n=3147). Perceived self-care participation restriction was measured using one item from the Keele Assessment of Participation ("During the past 4 weeks my self-care needs (examples are washing, bathing, toileting, dressing, feeding and maintaining health) have been met, as and when I have wanted") at baseline and three year follow-up. A single item at baseline was used to classify chronicity. Severity of hand, hip, knee, and foot pain were assessed at baseline by single items and subscale scores from the AUSCAN (hand), WOMAC (hip/knee) and MFPDI (foot). Binary logistic regression was used to estimate the association between joint specific characteristics and onset and persistence of self-care restriction at 3 years, before and after adjusting for covariates previously shown to be associated with restricted self-care in the general population (age, activity limitation (SF-36 PF-10), depression (HAD), cognitive complaint (SIP), perceived adequacy of income and educational attainment). Results were summarised as odds ratios (OR) with 95% confidence intervals (CI). Results The frequencies of onset and persistence of self-care restriction at 3 years were 7.5% (95%CI: 6.6, 8.6) and 39.7% (34.2, 45.4) respectively. Chronic joint pain, severe pain and stiffness were associated with onset and persistence of self-care restriction at 3 years (i.e. for onset, severe vs. non-severe pain: crude OR 3.0 (2.1, 4.0), chronic vs. non-chronic pain (<3 months): 1.9 (1.3, 2.8), severe vs. non-severe stiffness: 2.7 (1.9, 3.7); for persistence, 2.0 (1.0, 3.8); 1.4 (1.0, 2.8); 1.7 (1.0, 2.8) respectively). For all joint pain factors, adjustment for the factors associated with self-care restriction in the general population attenuated all associations. Being aged 80 years and over, lower educational attainment, higher levels of activity limitation, depression and cognitive impairment were independently associated with onset. Only depression was associated with persistence of self-care restriction (adj. OR 2.4 (1.1, 5.4)) after adjustment for all other covariates. Conclusions Perceived self-care restriction, as assessed by the KAP, changes over time. Older adults with chronic and severe peripheral joint pain have an increased risk of developing self-care restriction and of this persisting. In a multivariable model these joint-specific characteristics were found not to be independent predictors, suggesting that, in the absence of significant bias or confounding, the effect of joint pain on self-care restriction may be through its effects on activity limitation, depression, and cognitive complaint. Disclosure of Interest None Declared


"Muffin-making magic." No one knows more about making great muffins than Esther Brody. 500 Best Muffin Recipes features her collection of nutritious, imaginative and above all, incredibly delicious recipes, such as "Bran Muffins and Banana Muffins," and new variations on favorites like "Lemon Banana Oat Bran Muffins," "Cheddar Cheese Muffins with Apple Butter" and "Blueberry Quick Oat Muffins." Her decadent muffins such as "Chocolate Cheesecake," "Apple Pecan Streusel" and "Cinnamon Coffee Cake Muffins" make delicious desserts. Children will love the "Halloween Monster Muffins," "Crunchy Peanut Butter and Jelly Muffins" and "Pepperoni Muffins." For busy cooks recipes with batter can be prepared in advance, refrigerated and then popped into the oven later. This book includes useful baking tips and techniques, plus recipe variations which make perfect muffins every time.


Using US data for the period 1967:5-2002:4, this paper empirically investigates the performance of an augmented version of the Taylor rule (ATR) that (i) allows for the presence of switching regimes, (ii) considers the long-short term spread in addition to the typical variables, (iii) uses an alternative monthly indicator of general economic activity suggested by Stock and Watson (1999), and (iv) considers interest rate smoothing. The estimation results show the existence of switching regimes, one characterized by low volatility and the other by high volatility. Moreover, the scale of the responses of the Federal funds rate to movements in the term spread, inflation and the economic activity index depend on the regime. The estimation results also show robust empirical evidence that the ATR has been more stable during the term of office of Chairman Greenspan than in the pre-Greenspan period. However, a closer look at the Greenspan period shows the existence of two alternative regimes and that the response of the Fed funds rate to inflation has not been significant during this period once the term spread is considered.


Dates constitute the primary exportable agricultural product in Qatar and current efforts are being made to improve its production. Varieties with desirable morphological traits are usually maintained using clonal propagation leading to the establishment of uniform palm plantations. This practice reduces the genetic diversity among palm orchards and makes them more vulnerable to pests and diseases. The biggest limitation in date palm propagation from seeds is that half of the planted offspring are expected to be male individuals with no agricultural value. Previous cytological studies indicated the presence of heteromorphic sex chromosomes in date palm, but enzymatic approaches intended to anticipate gender determination have been unsuccessful. Single nucleotide polymorphism (SNP) analysis of female and male individuals from the commercial varieties Khalas, Deglet Noor and Medjool, allowed the identification of a sex-linked region that segregates with gender, and extends to 24 scaffolds. This sex locus was genetically mapped to the lower arm of linkage group 12, and was estimated to extend up to 13 Mb, or 2% of the genome. Our objective was to physically map the male/female determination region in date palm using a bacterial artificial chromosome (BAC) library. This library represents 12x genome coverage and clones have an average insert size of 125 kb. A first round of PCR screening of this library was developed using the sequence information from the 24 SNP-enriched scaffolds to generate PCR-based primers around gender segregating markers. Plasmid DNA from multiple BACs was barcoded, pooled and sequenced using Illumina MiSeq and 150 paired-end reads were then assembled and compared to the existing date palm reference genomes from Qatar and Saudi Arabia. Next generation sequencing of eighty-two BACs has allowed the mapping of nineteen markers to six large assembled contigs with an estimated average size of 496.4 kb spanning approximately 2.9 Mb. Preliminary analysis of the assembled sequences indicated that we have positively identified a genomic region highly enriched in gender-linked SNPs, with male and female alleles segregating in a 1:1 ratio. This is what we would have expected from an XY sex chromosome system. Multiple sequence gaps still exist within and between the sequenced region, and further analysis has indicated that many BAC end sequences correspond to repetitive elements that likely constitute a big portion of the unassembled DNA sequences. During the second phase of this study, we have designed and tested twenty-one new PCR markers that we expect will help to close the gaps, determine the minimum tilling path and obtain a complete sequence and physical map of the sex-determination region. Our ultimate goal is to detect the critical mutation that gave rise to male and female separation. This is the first time such level of detail in a dioecious plant will be achieved. Furthermore, standardization of a reliable sequencing and screening procedure will allow us to characterize other genomic regions associated with desirable commercial properties in date fruits. This in turn will provide a valuable tool for the development of marker-assisted selection programs and ultimately for the improvement of date palm production.


Many clients eligible for legal aid are underserved, and providers have undertaken a variety of strategies to expand assistance. Legal services providers to people with HIV have tailored delivery models in response to the needs of groups within the HIV-infected community. This article chronicles the legal community's culture-specific responses to the changing demographics of the HIV epidemic, from the early days of the "gay plague" and the first wave of the HIV to the second-wave needs of low-income people with HIV. We identify the "third wave" of the HIV epidemic, which is marked by the large growth in the number of HIV-infected women - especially women of color - and explore the gender-specific barriers that make it difficult for them to access legal services. We describe the Berkeley Community Law Center's HIV/AIDS Law Project and its participation in the Family Care Network ("FCN"), a multidisciplinary collaborative serving low-income women, children and adolescents with HIV. The FCN brings together a broad range of disciplines and services under one roof and links the providers in a care team to address some of the most complex needs of women and families with HIV. The lawyer's role within the FCN is designed explicitly to respond to the needs of HIV-infected women by emphasizing: 1) "one-stop shopping;" 2) proactive needs assessment; 3) early intervention; and 4) multidisciplinary coordination of services. The FCN model has shown great promise for increasing and improving services to women with HIV. The synergy of a multidisciplinary team increases considerably the information and options available to HIV-infected women as they make important health care, legal and other decisions for themselves. The new delivery system also raises challenging questions, however, about the role of the attorneys and law students, their relationships to clients, and the feasibility of reproducing the model elsewhere.


Structural and dynamical analyses have been used to investigate the stress field that produced the present volcano-tectonic setting of Campi flegrei caldera (Southern Italy). Although the general deformation field is highly complex, data from recent geological and geophysical surveys indicate the presence of a strong radially-symmetric component due to a local source, and only a weak (or absent) component attributable to a regional stress field. The relation between the present strain field and volcano-tectonic structures within the caldera has been further examined by dynamical analysis of seismic and ground deformation data gathered during the 1970-72 and 1982-84 bradyseismic crises. No evidence was found to support a significant dynamical control by the local volcano-tectonic structures (in particular "La Starza" and the Capo Miseno-Baia complex). It is therefore proposed a) that development of the present strain field has been dominated by the action of magmatic bodies at shallow depths, and b) that dynamical evolution of the stress field has not been focused along specific volcano-tectonic structures within the caldera.


Low-frequency sound from large vessels is a major, global source of ocean noise that can interfere with acoustic communication for a variety of marine animals. Changes in vessel activity provide opportunities to quantify relationships between vessel traffic levels and soundscape conditions in biologically important habitats. Using continuous deep-sea (890 m) recordings acquired ∼20 km (closest point of approach) from offshore shipping lanes, we observed reduction of low-frequency noise within Monterey Bay National Marine Sanctuary (California, United States) associated with changes in vessel traffic during the onset of the COVID-19 pandemic. Acoustic modeling shows that the recording site receives low-frequency vessel noise primarily from the regional shipping lanes rather than via the Sound Fixing and Ranging (SOFAR) channel. Monthly geometric means and percentiles of spectrum levels in the one-third octave band centered at 63 Hz during 2020 were compared with those from the same months of 2018–2019. Spectrum levels were persistently and significantly lower during February through July 2020, although a partial rebound in ambient noise levels was indicated by July. Mean spectrum levels during 2020 were more than 1 dB re 1 μPa2 Hz–1 below those of a previous year during 4 months. The lowest spectrum levels, in June 2020, were as much as 1.9 (mean) and 2.4 (25% exceedance level) dB re 1 μPa2 Hz–1 below levels of previous years. Spectrum levels during 2020 were significantly correlated with large-vessel total gross tonnage derived from economic data, summed across all California ports (r = 0.81, p < 0.05; adjusted r2 = 0.58). They were more highly correlated with regional presence of large vessels, quantified from Automatic Identification System (AIS) vessel tracking data weighted according to vessel speed and modeled acoustic transmission loss (r = 0.92, p < 0.01; adjusted r2 = 0.81). Within the 3-year study period, February–June 2020 exhibited persistently quiet low-frequency noise and anomalously low statewide port activity and regional large-vessel presence. The results illustrate the ephemeral nature of noise pollution by documenting how it responds rapidly to changes in offshore large-vessel traffic, and how this anthropogenic imprint reaches habitat remote from major ports and shipping lanes.


The effect of polymaleimide polymers on calcium carbonate crystallization was studied using nephelometry. Induction time and percent growth inhibition were determined for polymeric additives from the nephelometric data. The polymaleimide synthesized by KOH-initiated polymerization exhibited the greatest growth inhibition and longest nucleation time among the polymers investigated. Raman spectroscopy was used to determine the calcium carbonate polymorph formed in the presence of these polymeric additives.


We introduce a novel visual analytics approach to analyze speaker behavior patterns in multi‐party conversations. We propose Topic‐Space Views to track the movement of speakers across the thematic landscape of a conversation. Our tool is designed to assist political science scholars in exploring the dynamics of a conversation over time to generate and prove hypotheses about speaker interactions and behavior patterns. Moreover, we introduce a glyph‐based representation for each speaker turn based on linguistic and statistical cues to abstract relevant text features. We present animated views for exploring the general behavior and interactions of speakers over time and interactive steady visualizations for the detailed analysis of a selection of speakers. Using a visual sedimentation metaphor we enable the analysts to track subtle changes in the flow of a conversation over time while keeping an overview of all past speaker turns. We evaluate our approach on real‐world datasets and the results have been insightful to our domain experts.


Background. Oral and nappy Candida infections are common in neonates and infants, but candidaemia and its consequences are more often seen in children with risk factors for immunosuppression. This case presentation illustrates that exposure to HIV, without infection, should be considered one of those risk factors. Objectives. To determine whether HIV-exposed, but uninfected, children have immune dysfunction that could alter their disease profile, and to elucidate the interactions of the gastrointestinal tract (GIT) with Candida infections. Methods. Keywords/key phrases searched on databases were: candidiasis; GIT and Candida; HIV-exposed infants; immunity and HIVexposed neonates. Results. Several detailed original studies confirm an impaired immunological response in neonates and infants born to HIV-infected mothers. Impairment extends to children born to mothers on antiretroviral medication. The duration of immune dysfunction is unclear, but it appears to persist for several years. Homeostasis of the GIT is essential in order to prevent the translocation of Candida into the bloodstream. GIT immunity plays a critical role in the clearance of fungi. The HI virus interferes negatively with this ability. Conclusion. If HIV-exposed but uninfected children have a degree of immunodeficiency, then the risk of opportunistic infections is higher than in HIV-unexposed uninfected children. The clinician should bear this in mind when these patients present, in order to decrease the morbidity and mortality associated with delayed diagnosis and treatment of candidaemia.


This paper addresses difficulties in modelling exchange rates in South Africa. Real exchange rate models of earlier research seem to be sensitive to the sample period considered, alternative variable definition, data frequency and estimation methods. Alternative exchange rate models proposed in this paper including the stock-flow approach and variants of the monetary model are not fully robust to data frequency and alternative estimation periods, either. Nevertheless, adding openness to the stock-flow approach and augmenting the monetary model with share prices and the country risk premium improves significantly the fit of the models around the large (nominal and real) depreciation episodes of 2002 and 2008. Interestingly, real commodity prices do not help explain the large depreciations. While these models do a reasonably good job in-sample, their out-of-sample forecasting properties remain poor.


This experimental study investigated the relationship between signed language interpreters' working memory capacity (WMC) and their simultaneous interpreting performance. Thirty-one professional Auslan (Australian Sign Language)/English interpreters participated: 14 native signers and 17 non-native signers. They completed simultaneous interpreting tasks from English into Auslan and vice versa, an English listening span task and an Auslan working memory span task; each interpreting task was followed by a short semi-structured interview. Quantitative results for the sample as a whole showed no significant correlations between bilingual WMC and overall simultaneous interpreting performance in either direction. The same trend was established for both the native signers and the non-native signers, considered as two separate groups. The findings thus suggest that professional signed language interpreters' WMC as measured by complex span tasks is not closely associated with the overall quality of their simultaneous interpreting performance. Data regarding educational and professional background showed mixed patterns in relation to participants' interpreting performance in each language direction. In the interviews, participants reported various triggers of cognitive overload in the simultaneous interpreting tasks (e.g. numbers, lists of items, a long time lag, dense information, fatigue) and mentioned their coping strategies (e.g. strategic omissions, summarization, generalization, adjusting time lag).


ABSTRACT Peacebuilding sets out to respond to societal breakdown in times of violent conflict, but the needs and experiences of people with diverse sexual orientations and gender identities (SOGI) have been notably absent from peacebuilding research, policy, and practice thus far. Individuals who fall outside the binary categories of women and men, or who do not adhere to heterosexual norms, confront a spectrum of violence that transcends conflict itself. War and displacement function to add layers of vulnerability, precariousness, and danger to lives already under threat. This article draws on primary research conducted with refugees, activists, service providers, and lawyers in Bosnia-Herzegovina, Colombia, Nepal, and Lebanon, as well as a survey of published research from around the world. We argue that it is essential to broaden the debate on gender in peacebuilding and humanitarian response so that it includes diverse SOGI issues. We then elaborate on possible ways that humanitarian and peacebuilding work can better address these issues in future.


The purpose of this study was to examine the early-phase adaptations of traditional dynamic constant external resistance (DCER) training vs. a portable upper-body training device (Fortex). The Fortex is a concentric training device based on air resistance. Contractions using this device are slow (1.5-3 s) and have a limited range of motion. The exercises potentially allow maximal muscle action during each contraction. Healthy, sedentary men (n = 30) were assigned to begin either 8 weeks of weight training (W, n = 12) or 8 weeks of Fortex training (F, n = 9), and were compared with a control group (C, n = 9). Exercises were chosen for the W group that would train similar muscle groups and contain a similar volume of repetitions as the F group. However, movement patterns and force curves were not identical. Increases in the upper-arm cross-sectional area were not detected in any of the groups. Both training groups showed strength gains in the various strength tests that were distinct from each other. Our results indicate that both Fortex and DCER training proved effective in eliciting strength gains in sedentary men over an 8-week training period. There are, however, limitations with the Fortex in terms of progression needs and training asymmetry that indicate it should be used as a complement to other training.


Introduction This paper is geared toward those called upon to provide new services to faculty that are beginning to do more work for international organizations. It is hoped that professional administrators, principal investigators, and project directors will find the article useful when presented with new situations. Two appendices are included for future reference: Appendix A is a summary of the costs described in detail in the article, and Appendix B is a suggested reading list for personnel involved in international projects. Most universities and nonprofit organizations receive internationally sponsored projects from one of four different types of organizations: bilateral assistance agencies, international organizations, multinational organizations, and nonprofit, nongovernmental organizations. Sponsored projects administrators with experience in the international development field are familiar primarily with the financial and administrative aspects of agreements from the U.S. government's assistance agency, the Agency for International Development (referenced as AID for its Washington offices and USAID for its in-country missions). The situation is changing as more universities enter the international field. Faculty are diversifying their funding sources as traditional monies dwindle and as new customers seek western expertise. European social scientists are being enlisted to assist in the development of newly independent states. Faculty with eastern European roots are drawn by a commitment to assist in the development of their ancestral homeland. And finally, a rise in environmental awareness has resulted in an increase in funding available for field scientists who transfer their work sites from the United States to other environmentally sensitive locations. The information presented in this article is based upon the author's extensive consulting experience in this field and from information obtained through professional colleagues. The assertions put forward, therefore, represent the opinion of the author and are not otherwise documented or attributed except as noted. Assistance Agencies The bilateral assistance agencies known by their acronyms--AID, CIDA, and IDRC (both in Canada) or their northern European counterparts GTZ (Germany), ODA (United Kingdom), NORAD (Norway), FINNIDA (Finland)--are the governmental agencies established to assist industrializing and less developed countries (LDCs) with social and economic development and emergency relief. In the main, they are the agencies that support development-oriented research and training projects in which universities and nonprofit organizations participate. Three additional groups are playing an increasingly important role in the economic development of nonindustrialized countries: 1. International philanthropic organizations such as the Ford Foundation, Rockefeller Foundation, and Aga Khan Foundation. 2. Humanitarian organizations such as CARE, Save the Children, World Vision, InterAction, International Orthodox Christian Charities, and Catholic Relief Services. As these nongovernmental organizations continue to win an increasing number of prime contracts from AID via the voluntary organization set-aside mandated by the U.S. Congress, universities will increasingly receive subcontract awards from them. In these cases, sponsored projects they award will operate under a protocol with the government of the host country, not the policies of the originating sponsor or AID. 3. Multilateral organizations that developed to provide trade credits, loans, and grants as investments in the physical, technical, or institutional infrastructure of recipient countries and that included United Nations organizations such as the UN Development Program (UNDP), the World Health Organization (WHO), and the International Labor Organization (ILO). Some large projects will include funding from several sources including World Bank-UN agency cofinancial projects (Baum, 1989, p. …


Mimusops elengi L. is an Indian origin herb used in the Unani and other traditional systems of medicine since long time. It is commonly called by the names Spanish cherry, West Indian Medlar or Bullet wood tree. This plant is frequently cultivated throughout India especially in north India for its ornamental appearance and fragrant flowers. All parts of plant such as leaf, root, fruit, seed, bark, flower of Mimusops elengi were reported for treatment of various human ailments in traditional system of medicine. Pharmacological activities like antimicrobial, antifungal, antioxidant and free radical scavenging, antiinflammatory analgesic, antipyretic, antiurolithiatic, cytotoxic, diuretic, neuroprotective, anti-amnesic, cognitive enhancing, antihyperglycemic, antihyperlipidemic, hypotensive, antiulcer, anthelmintic, antitumor, wound healing, larvicidal activities have been scientifically evaluated for various parts of this plant. A number of phytochemical constituents have been identified in this plant that may be responsible for its pharmacological activities. So many articles are available on Mimusops elengi L., but from Unani literature the discussion is very limited. This review is an effort to summarize the detailed prospects of ancient Unani literature on Mimusops elengi L. along with modern researches. Further studies should be done to make this drug world widely acceptable. INTRODUCTION: Molsari (Mimusops elengi L.) is a large glabrous evergreen Indian origin tree attaining a height of 12-15 m distributed in peninsular region, western and eastern ghats and cultivated in the plains e.g., tropical forests in south Asia and in India. Plant is cultivated for its ornamental appearance, elegant look, shade and for fragrant flowers. 1 The Plant has vast description in Unani literature as Molsari. It is described as large tree like mauwah, kherni and cheeku.


The goal of this paper is to demonstrate the use of an innovative social media-based data source, Twitter, to evaluate transit rider satisfaction. Transit authorities have access to vast amounts of performance metrics that measure ridership, timeliness, efficiency, safety, cleanliness, and service, to name a few. These performance metrics, however, are generally one-sided; they represent the interests of the business and are not customer-based. This paper recognizes the limitations of standard performance metrics and attempts to gauge transit rider sentiments by measuring Twitter feeds. Sentiment analysis is used to classify a population of rider sentiments over a period of time. Conclusions are drawn from totals of positive and negative sentiments, normalized average sentiments, and the total number of Tweets collected over a time period.


Photovoltaics have developed rapidly over a past decade. In the end of 2013, the total of
solar PV global capacity reached 139 GW. The fast development of solar photovoltaic is
mainly due to the improvement of solar cell efficiency and the decrease of the costs. The
absolute cost of photovoltaic depends on the technology. The photovoltaic market is
currently dominated by crystalline silicon. For crystalline silicon photovoltaic, the material cost represents 40% of the total module cost. On the other hand, the emerging
technologies of photovoltaic require expensive and scarce materials. Hence, it is
necessary to reduce the usage of raw materials in order to decline the cost of solar photovoltaic. One solution to save raw material is reducing the thickness of absorber solar cell. However, reducing the thickness of active layer could compromise the optical absorption.
The main focus in this work is to develop nano solar cell integrated within optical nano resonator which is in the main frame of the PhD thesis work of Proise (Study and Realisation of Micro/Nano Photovoltaic Cells and Their Concentration Systems). Proise developed the simulation of the geometry of nano-resonator solar cell in order to optimise the absorber thickness while keeping a good absorption. Based on Proise's result, the geometry of nanoresonator
solar cell with a thickness of 350 nm, a width of 100 nm, and a period of 400 nm is
decided to be fabricated.
The semiconductor materials used in this work are based on III-V semiconductors, Indium Phosphide (InP) and InGaAs. InGaAs is expected to improve the ohmic contact between
metal and InP since it has lower barrier height than InP. However, InGaAs can reduce the optical properties of nano-resonator solar cell since InGaAs can absorb the light.
Therefore, the study of the contact resistance between metal and semiconductor and the influence of p-type InGaAs layer inserted between p-type InP and metal layer are performed in this work. The fabrication involves UV lithography and wet chemical etching.
On the other hand, the characterization is conducted through transmission line
measurement and micro-diode measurement. In this work, it is found that the InGaAs has
an influence to reduce the series resistance of solar cell.
As an ultimate goal in this work, the fabrication of nano solar cell integrated within optical nano resonator is performed. It involves the design of the mask for electron beam lithography, anodic bonding technique, electronic beam lithography, and dry etching. The results are observed through scanning electron microscopy. In this work, the geometry of nano-resonator solar cell has been developed successfully with a period of 400 nm.


The prevalence of gambling and problem gambling among adolescents in New Zealand has not been adequately investigated. Prospective studies of current underage gambling may be unreliable, because respondents may fear self-incrimination. In this retrospective study, a non-representative sample of 68 first year psychology students, between the ages of 15 and 24 years, completed a questionnaire which asked them to recall their gambling activities before the age of 20 years, and which included the South Oaks Gambling Screen (SOGS). In adolescence, the entire sample had gambled for money at least once, and 18% regularly. Participants who played housie (bingo), gambled in casinos, or bought Lotto tickets, had the highest spending rates. 13% of the sample was classified as problem gamblers and 5% probable pathological gamblers in adolescence. Activities associated with pathological gambling included scratch tickets, gaming machines and housie. Regular gambling significantly predicted problem gambling scores. The results were compared with findings from a national sample and adolescent samples overseas. Recent research in the United States, Canada and the United Kingdom (Buchta, 1995; Fisher, 1993; Jacobs, 1989, cited in Winters, Stinchfield, & Kim, 1995; Ladouceur, Dube, & Bujold, 1994; Lesieur et al., 1991; Shaffer & Hall, 1996) indicates that prevalence rates for adolescent gambling and for adolescent problem gambling are higher than for adult populations. Estimates of adolescent problem gambling range from one and a half to more than three times as high as for the adult population. The vast majority (85 to 95%) of adolescents have gambled for money at least once. Prevalence of gambling and problem gambling among adolescent males is usually greater than among female adolescents (Buchta, 1995; Jacobs, 1989, cited in Winters et al., 1995; Ladouceur et al., 1994; Winters, Stinchfield, & Fulkerson, 1993a, 1993b). Adolescent males may spend more than adolescent females on lottery tickets (Browne & Brown, 1994; Ladouceur et al., 1994) but not on fruit machines (Fisher, 1993). For some adolescent problem gamblers, gambling is associated with a number of problems. First, research suggests that a direct relationship exists between age of onset of underage gambling and the severity of future gambling problems (Abbott & Volberg, 1996; Bergh, & Kuhlhorn, 1994; Fisher, 1993; Griffiths, 1995a, 1995b; Ladouceur and Mireault, 1988; Stinchfield & Winters, 1994, cited in Winters, et al., 1995). Second, empirical investigations have consistently shown that adolescent pathological gambling is positively related to the use of alcohol, tobacco and addictive substances, to substance abuse, and to criminality including stealing, drug pushing, and prostitution (Arcuri, Lester, & Smith, 1985; Browne & Brown, 1994; Fisher, 1993; Griffiths, 1990, Jacobs, 1987; cited in Radecki, 1994; Ladouceur et al., 1994; Lesieur & Heineman, 1988, cited in Buchta, 1995; Shaffer & Hall, 1996; Winters, et al., 1993b). Other problems include suicide attempts, disruptions to relationships with family and friends, and educational difficulties such as truancy and poor academic performance (Browne & Brown, 1994; Fisher, 1993; Griffiths, 1990; Ladouceur et al., 1994; Shaffer, LaBrie, Scanlan, & Cummings, 1994; Winters et al., 1993b). In the United Kingdom, Fisher (1993) found that 10% of adolescents who played on fruit machines had fallen out with close friends and family as a direct consequence of their gambling. However, the causal relationship between gambling and family problems could be the reverse. Another study found that the majority of adolescent gambling machine players reported that family problems precipitated their addiction (Dickerson, 1984, cited in Bentall, Fisher, Kelly, Bromley, & Hawksworth, 1989). The severity of adolescent gambling problems is associated with gambling regularly and with the amount of money spent (Winters et al. …


This report provides an overview of the context for REDD+ in Papua New Guinea. It describes the main drivers of deforestation and degradation, the institutional and political economic context within which REDD+ is being developed, and maps the evolution of a national REDD+ strategy and associated policy and legislation during 2008-2012. It highlights the opportunities and challenges of developing policies that can provide climate-effective, cost-efficient and equitable REDD+ outcomes for Papua New Guinea. Papua New Guinea's system of customary land tenure provides both enormous opportunities and challenges for REDD+. Gaining the free, prior and informed consent of customary landowners who own the forests that REDD+ initiatives are designed to protect and developing equitable benefit-sharing mechanisms will be a key challenge. Corruption and a lack of transparency and accountability within the government are significant problems for the country to overcome. Political instability and capacity constraints within the public service also pose challenges to the smooth and steady development and implementation of REDD+ policies. While there appears to be a growing national discourse around good governance and anti-corruption, a complex political economy has thwarted many previous attempts at forest policy reform in the country and REDD+ is likely to face significant opposition from those who currently benefit from the unsustainable exploitation of the country's forests. But the outlook for REDD+ in Papua New Guinea need not be pessimistic. Many different stakeholder groups including government agencies, civil society organisations, donors, private sector actors and research institutes support the concept of REDD+ in Papua New Guinea. Despite some early missteps in terms of broad stakeholder engagement and national ownership over the policy process, the government has shown genuine progress in developing a transparent and accountable governance structure that can, and is, incorporating the perspectives of multiple stakeholders. Occasional Papers contain research results that are significant to tropical forest issues. This content has been peer reviewed internally and externally. Center for International Forestry Research (CIFOR) CIFOR advances human well-being, environmental conservation and equity by conducting research to help shape policies and practices that affect forests in developing countries. CIFOR is a member of the CGIAR Consortium. Our headquarters are in Bogor, Indonesia, with offices in Asia, Africa and South America.


Existing methods of estimating spatially varying soil thermal conductivity and diffusivity using harmonic analysis of soil temperatures are applicable only at periodic steady state. This study adopted a more general Fourier analysis which is applicable when transients are present. Two new methods of estimation were compared with existing methods using synthetic data generated by solution of the one‐dimensional heat conduction equation in a soil whose water content varied with depth. All methods gave accurate results for the logarithmic derivative of conductivity and the diffusivity at steady state, but only the new methods were accurate when initial temperatures led to transients. Sensitivity to depth spacings and to noise were also investigated. Spatially interpolating the amplitude and phase of the temperature data with filtering for estimating derivatives allowed good results to be obtained in the presence of noise, especially for the diffusivity. Although the methods work best for temperatures at several depths and spacings of 0.05 m or less, errors in diffusivity were less than 8% with only three depths at 0.1 m spacing.


Charmonium, the spectroscopy of mesons, has recently enjoyed a renaissance with the discovery of several missing states and numerous unexpected charmonium-like resonances. These discoveries were made possible by the extremely large data samples made available by the B factories at SLAC and KEK, as well as CESR. Conventional states are well described by quark potential models; however, many of the newly discovered charmonium-like mesons do not seem to fit into the conventional spectrum. There is growing evidence that at least some of these new states are exotic, e.g., new forms of hadronic matter such as mesonic molecules, tetraquarks, and/or hybrid mesons. In this review we describe expectations for the properties of conventional charmonium states and the predictions for molecules, tetraquarks, and hybrids and the various processes that produce them. We examine the evidence for the new candidate exotic mesons, possible explanations, and experimental measurements that might reveal the nature of these states.


The lower Miocene (Burdigalian) deposits of the Hiwegi Fm., Rusinga Island, Kenya, have yielded a single specimen of a small felid. This specimen, here identified as the holotype of a new genus and species, is of the size of the smallest living Felidae. It shows some features of primitive, " Pseudaelurusgrade " cats, but also features of both morphology and metrics that are intermediate between this grade and modern Felidae, suggesting a transitional taxon. This is in contrast with Diamantofelis and Namafelis from Namibia, which, though aberrant, are more clearly of " Pseudaelurus-grade ". The Rusinga specimen is the most derived felid specimen of the lower Miocene.


Theoretical models and computational techniques are useful for gaining insight into the interactions, movements, and functions of atoms and molecules, ranging from small chemical systems with few atoms to large biological molecules with many atoms. Due to the inability of force field methods to accurately describe different properties of metalloenzymes and the prohibitive computing cost of high-level quantum methods, computationally efficient models are needed.
This dissertation describes the development of new quantum semiempirical models for metalloproteins. The original AM1 (Austin Model 1) based on the neglect of diatomic differential overlap approximations was re-parameterized to describe the structural and energetic properties of biomolecules that mimic the active sites of metalloproteins. The biologically inspired genetic algorithm PIKAIA was used to optimize the parameters for each chemical element. Structures and energies of various clusters analogous to complexes found in metalloproteins were prepared as a training set using hybrid density functional theory. Models were trained to reproduce all of the properties included in the small training set. The optimized models were validated for large testing sets that incorporate bigger complexes and related reactions. Finally, the optimized models were used to study biologically-relevant processes in condensed phase using molecular dynamics simulations. All the gas- and liquid-phase results from the optimized models were compared with original semiempirical models as well as available high-level theoretical and experimental results.
Metal ions play crucial roles in biological systems. They actively participate in structural, catalytic, and co-catalytic activities of a large number of enzymes. The development of semiempirical models is divided into three parts. First, new AM1 parameters for hydrogen and oxygen were developed to describe gas-phase proton transfer reactions in water and static and dynamic properties of liquid water. Gas-phase results were compared with original AM1, RM1, and PM3 models, whereas liquid results were compared with original AM1, AM1-W, and AM1PG-W models, and with available experimental results. It is found that the optimized model reproduces experimental data better than other available semiempirical models. Second, using the previously optimized model for hydrogen and oxygen, the AM1 model is re-parameterized for zinc and sulfur to describe important physical and chemical properties of zinc, water, hydrogen sulfide complexes mimicking structural motifs found in zinc enzymes. Metal-induced pKa shifts are computed for water and hydrogen sulfide, and compared with available theoretical and experimental results. Third, using previously optimized parameters for hydrogen, oxygen, and zinc, AM1 parameters for carbon and nitrogen are optimized to study proton transfer, nucleophilic attacks, and peptide hydrolysis mechanisms in zinc metalloproteases.
Overall, the optimized models give promising results for the various properties of biomolecules in gas-phase clusters and in condensed phase. Particularly, the water model reproduces the proton transfer related properties in gas-phase and the structure, dielectric properties, and infrared spectra of liquid water. The zinc/sulfur model reproduces the hydration structure of zinc cation and zinc-bound hydrogen sulfide. Results for the coordination configurations of zinc solvated in water and in hydrogen sulfide confirm the versatility of the model. The optimized model for carbon and nitrogen improves the overall performance compared to AM1 and PM3. The optimized model for carbon and nitrogen reproduces structures and various energetic terms for zinc-ligands systems (representing the active sites of zinc enzymes) when compared to density functional theory results. The optimized model can be used to study metal-ligand reactivity in zinc enzymes.