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The importance of reactant positioning in enzyme catalysis: A hybrid quantum mechanics/molecular mechanics study of a haloalkane dehalogenase

Hybrid quantum mechanics/molecular mechanics calculations using Austin Model 1 system-specific parameters were performed to study the S(N)2 displacement reaction of chloride from 1,2-dichloroethane (DCE) by nucleophilic attack of the carboxylate of acetate in the gas phase and by Asp-124 in the acti...

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Sonraí Bibleagrafaíochta
Main Authors: Lau, Edmond Y., Kahn, Kalju, Bash, Paul A., Bruice, Thomas C.
Formáid: Artigo
Teanga:Inglês
Foilsithe: The National Academy of Sciences 2000
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC27632/
https://ncbi.nlm.nih.gov/pubmed/10963662
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