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• W1966778801 abstract "We have combined the Quantum Mechanical/Molecular Mechanical (QM/MM) computational approach with techniques that search for minimum energy reaction paths to investigate retinal deprotonation in the light-driven proton pump protein, bacteriorhodopsin. The calculations indicate that the commonly-used adiabatic mapping method can lead to misleading energy barriers when too simple reaction coordinates are selected. The use of a reaction search method that does not require the a priori definition of a reaction coordinate allows to find multiple low-energy retinal deprotonation pathways whose energy barriers are fully characterized." @default.
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• W1966778801 date "2004-01-01" @default.
• W1966778801 modified "2023-10-18" @default.
• W1966778801 title "Can coordinate driving describe proton transfer coupled to complex protein motions?" @default.
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• W1966778801 doi "https://doi.org/10.1080/01411590310001622455" @default.
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