Deciphering Photoreceptors Through Atomistic Modeling from Light Absorption to Conformational Response

Giacomo Salvadori,Patrizia Mazzeo,Davide Accomasso,Lorenzo Cupellini,Benedetta Mennucci

Journal of Molecular Biology（2023）

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摘要

•Integrated molecular dynamics and QM/MM strategy to characterize the dark state.•Investigation of the photochemical process via (non)adiabatic dynamics simulations.•MD and enhanced sampling to simulate the evolution towards the active state.•Illustrative examples of application to specific photoreceptors.

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关键词

photochemistry,nonadiabatic dynamics,QM/MM,molecular dynamics,enhanced sampling techniques

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