Equilibrium all-atom molecular dynamics: The initial model systems consisting of lipid bilayer, water, and physiological NaCl concentration were generated using the CHARMM-GUI software. The simulation box contained a lipid bilayer consisting of 3 different types of lipids, namely DOPC, DPPC, and cholesterol (with ratio 75%, 20%, and 5%, respectively). A total of 200 lipids for each leaflet have been considered and the bilayer is surrounded by a water buffer of 40 Å including Na + and Cl -ions at a concentration of 0.15 M to properly model membrane cell. CCBu was also inserted in the water bulk and the total size of the final system amounted to 115Å*115Å*120Å (Figure ). All the MD simulations were performed using NAMD code and analyzed and visualized with VMD software. The lipids were modeled with the Amber14 lipid force field, water was modeled with TIP3P. CCBu was modeled using the general AMBER force field (GAFF) and atomic point charges were acquired through the restricted electrostatic potential fitting procedure, coherently with the protocol used in our previous contributions. Hydrogen mass repartitions has been consistently used, allowing, in combination with Rattle and Shake, to use a time step of 4.0 fs to integrate the Newton equations of motion and propagate the MD simulation. Prior to production all the systems have been submitted to minimization followed by thermalization and equilibration progressively removing positional constraints on non-water heavy atoms for a total of 6 ns. Equilibration was carried on in the isothermal and isobaric (NPT) ensemble to assure the adjustment of the density. Conversely, production was performed in the isothermal NVT ensemble. Conservation of temperature and pression was enforce using Langevin thermostat and barostat, respectively. Three initial model lipid bilayer systems have been constructed: one system, i.e. the control, involved no CCBu sensitizers, in the second system one CCBu molecule in E-configuration was added in the water bulk, and finally in the third system the Z-isomer of CCBu was added to the bulk. Equilibrium MD simulations reaching the 660-1000 ns time scale was performed, and the stability of the aggregate was checked through the root-mean-square deviation (RMSD) analysis.