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• W1983184903 endingPage "802" @default.
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• W1983184903 abstract "We suggest that the H-bond in proteins not only mirrors the motion of hydrogen in its own atomistic setting but also finds its origin in the collective environment of the hydrogen bond in a global lattice of surrounding H2O molecules. This water lattice is being perturbed in its optimal entropic configuration by the motion of the H-bond. Furthermore, bonding interaction with the lattice drop the H-bond energy from some 5 kcal/mol for the pure protein in the absence of H2O, to some 1.6 kcal/mol in the presence of the H2O medium. This low value here is determined in a computer experiment involving MD calculations and is a value close to the generally accepted value for biological systems. In accordance with these computer experiments under ambient conditions, the H-bond energy is seriously depressed, hence confirming the subtle effect of the H2O medium directly interacting with the H-bond and permitting a strong fluxional behavior. Furthermore, water produces a very large change in the entropy of activation due to the hydrogen bond breakage, which affects the rate by as much as 2 orders of magnitude. We also observe that there is an entire ensemble of H-bond structures, rather than a single transition state, all of which contribute to this H-bond. Here the model is tested by changing to D2O as the surrounding medium resulting in a substantial solvent isotope effect. This demonstrates the important influence of the environment on the individual hydrogen bond." @default.
• W1983184903 created "2016-06-24" @default.
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• W1983184903 date "2008-01-15" @default.
• W1983184903 modified "2023-10-12" @default.
• W1983184903 title "Molecular Dynamics of Hydrogen Bonds in Protein−D₂O: The Solvent Isotope Effect" @default.
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• W1983184903 doi "https://doi.org/10.1021/jp0771668" @default.
• W1983184903 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18193847" @default.
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