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Article Dans Une Revue Journal of Physical Chemistry A Année : 2023

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Résumé

Automatic Rhodopsin Modeling (ARM) is a simulation protocol providing QM/MM models of rhodopsins, capable of reproducing experimental electronic absorption and emission trends. Currently, ARM is restricted to a single protonation microstate for each rhodopsin model. Herein, we incorporate an extension of the minimal electrostatic model (MEM) into the ARM protocol to account for all relevant protonation microstates at a given pH. The new ARM+MEM protocol determines the most important microstates contributing to the description of the absorption spectrum. As a test case, we have applied this methodology to simulate the pH-dependent absorption spectrum of a toy model, showing that the single microstate picture breaks down at certain pH values. Subsequently, we applied ARM+MEM to Anabaena Sensory Rhodopsin, confirming an improved description of its absorption spectrum when the titration of several key residues is considered.
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Dates et versions

hal-04291329 , version 1 (17-11-2023)

Identifiants

Citer

Gustavo Cárdenas, Vincent Ledentu, Miquel Huix-Rotllant, Massimo Olivucci, Nicolas Ferré. Automatic Rhodopsin Modeling with Multiple Protonation Microstates. Journal of Physical Chemistry A, 2023, 127 (44), pp.9365-9380. ⟨10.1021/acs.jpca.3c05413⟩. ⟨hal-04291329⟩
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