We next employed extended MD simulations to obtain quantitative parameters that characterize atomistic behavior and binding of the selected analytes, and performed a correlation analysis between these parameters and the experimentally measured optical responses. Several parameters were computed from the MD simulations for this correlation, including the average distance of each analyte's aryl ring from the SWCNT surface (as defined in Fig. ), the percentage of time each analyte spent binding to the ssDNA-SWCNT conjugate or directly to SWCNT surface during a given simulation period, and the residence times of each analyte's interaction with either the SWCNT surface or the entire ssDNA-SWCNT conjugate. Our goal was to determine which of these simulation parameters, along with the experimental correlates we identified, collectively quantify a "perturbation cross section" for each analyte, defined as the ability of each analyte to perturb the local chemical environment of the nanotube and elicit an optical response.