Induction effects on the absorption maxima of photoreceptor proteins.

ABSTRACT: Multiscale simulations have been established as a powerful tool to calculate and predict excitation energies in complex systems such as photoreceptor proteins. In these simulations the chromophore is typically treated using quantum mechanical (QM) methods while the protein and surrounding environment are described by a classical molecular mechanics (MM) force field. The electrostatic interactions between these regions are often treated using electrostatic embedding where the point charges in the MM region polarize the QM region. A more sophisticated treatment accounts also for the polarization of the MM region. In this work, the effect of such a polarizable embedding on excitation energies was benchmarked and compared to electrostatic embedding. This was done for two different proteins, th

SUBMITTER: Church JR 

PROVIDER: S-EPMC10865876 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature