Automated QM/MM Screening of Rhodopsin Variants with Enhanced Fluorescence

Authors :: Laura Pedraza-González
Leonardo Barneschi
Michał Marszałek
Daniele Padula
Luca De Vico
Massimo Olivucci
Source :: Journal of Chemical Theory and Computation. 19:293-310
Publication Year :: 2022
Publisher :: American Chemical Society (ACS), 2022.
Abstract: We present a computational protocol for the fast and automated screening of excited-state hybrid quantum mechanics/molecular mechanics (QM/MM) models of rhodopsins to be used as fluorescent probes based on the automatic rhodopsin modeling protocol (