Influence of environment on proton-trans
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations
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Li, G.-S.; Maigret, B.; Rinaldi, D.; Ruiz-L�pez, M. F.
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Article
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1998
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John Wiley and Sons
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English
⚖ 291 KB
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We have carried out theoretical calculations to analyze molecular interactions and proton transfer mechanisms in the formate᎐imidazole᎐water system, which may be considered the simplest model of catalytic triads in serine proteases. Computations were carried out at the density functional theory leve