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Article

O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism.

Proceedings of the National Academy of Sciences of the United States of America - 28 Sept 2021

Maag Denis, Mast Thilo, Elstner Marcus, Cui Qiang, Kubař Tomáš

Abstract excerpt

Extensive classical and quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations are used to establish the structural features of the O state in bacteriorhodopsin (bR) and its conversion back to the bR ground state. The computed free energy surface is consistent with available experimental data for the kinetics and thermodynamics of the O to bR transition. The simulation results highlight...

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Identifiers

PMID: 34561302
DOI: 10.1073/pnas.2024803118
PMCID: PMC8488608

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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