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) 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 Hamilto...

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Publicado en:	Journal of the American Chemical Society Vol. 135; no. 28; pp. 10457 - 10470
Autores principales:	Guanhua Hou, Qiang Cui
Formato:	Artículo
Publicado:	American Chemical Society 7/17/2013
Materias:	Transition state theory (Chemistry) Enzymes Alkaline phosphatase Hydrolysis Density functional theory Phosphates Substrates (Materials science)
Acceso en línea:	Ver este registro en EBSCOhost