QM/MM method evaluates electric field impact on rhodopsin dynamics, suggesting weak fields minimally alter isomerization.
At the atomistic scale, transmembrane voltage can be modeled thanks to the application of an external electric field. We introduce a new QM/MM method in which the QM and MM subsystems interacts with a static electric field (SEF) thanks to ElectroStatic Potential Fitted (ESPF) operators. A simple decomposition of the full (QM/MM, QM/SEF, MM/SEF) interaction energy is proposed. Having validated the method and tested its limitations, it is applied to the case of the Gloeobacter Rhodopsin, a transmembrane photoactive protein with potential applications in optogenetics. We show that its retinal chromophore photo-induced isomerization is barely affected when weak electric fields are applied.
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Eder et al. (2025) studied this question.
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