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Stabilization of Different Types of Transition States in a Single Enzyme Active Site: QM/MM Analysis of Enzymes in the Alkaline Phosphatase Superfamily

The first step for the hydrolysis of a phosphate monoester (pNPP(2−)) in enzymes of the alkaline phosphatase (AP) superfamily, R166S AP and wild type NPP, is studied using QM/MM simulations based on an approximate density functional theory (SCC-DFTBPR) and a recently introduced QM/MM interaction Ham...

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Detalhes bibliográficos
Main Authors: Hou, Guanhua, Cui, Qiang
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3759165/
https://ncbi.nlm.nih.gov/pubmed/23786365
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja403293d
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