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Comparison of formation of reactive conformers for the S(N)2 displacements by CH(3)CO [Formula: see text] in water and by Asp124-CO [Formula: see text] in a haloalkane dehalogenase

The S(N)2 displacement of Cl(−) from 1,2-dichloroethane by acetate (CH(3)CO [Formula: see text]) in water and by the carboxylate of the active site aspartate in the haloalkane dehalogenase of Xanthobacter autothropicus have been compared by using molecular dynamics simulations. In aqueous solution,...

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Detalhes bibliográficos
Main Authors: Hur, Sun, Kahn, Kalju, Bruice, Thomas C.
Formato: Artigo
Idioma:Inglês
Publicado em: The National Academy of Sciences 2003
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC151320/
https://ncbi.nlm.nih.gov/pubmed/12610210
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.242721799
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