1 research outputs found
Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin
We extended a previously developed
force matching approach to systems
with covalent QM/MM boundaries and describe its user-friendly implementation
in the publicly available software package CPMD. We applied this approach
to the challenging case of the retinal protonated Schiff base in dark
state bovine rhodopsin. We were able to develop a highly accurate
force field that is able to capture subtle structural changes within
the chromophore that have a pronounced influence on the optical properties.
The optical absorption spectrum calculated from configurations extracted
from a MD trajectory using the new force field is in excellent agreement
with QM/MM and experimental references