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The influence of solvation on short strong hydrogen bonds: a density functional theory study of the Asp-His interaction in subtilisins†
Birgit Schiøtt
Chemical Communications Pub Date : 02/06/2004 00:00:00 , DOI:10.1039/B314228K
Abstract

The effect of a structural water molecule on the electronic nature of the His64-Asp32 hydrogen bond in subtilisins is examined by DFT calculations; the structural water is found to favor a short strong hydrogen bond in the catalytic triad in sharp contrast to some current beliefs.

Graphical abstract: The influence of solvation on short strong hydrogen bonds: a density functional theory study of the Asp-His interaction in subtilisins
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