Computer modeling of components of photoreceptor systems

Computational methods of molecular modeling, including quantum chemistry, molecular dynamics, as well as multilevel quantum mechanics/molecular mechanics (QM/MM) approaches, were applied to study fragments of selected photoreceptor systems. Large-scale molecular systems modeling natural photosynthetic centers and components of prospective solar cells containing titanium dioxide and organic dye molecules were chosen as the most important representatives. It is shown that the modern computational approaches are capable of predicting structures and spectra of such complicated molecular aggregates.