ListarQFA_Articles por tema "alkaline phosphatase"
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Promiscuity in alkaline phosphatase superfamily: unraveling evolution through molecular simulations
American Chemical Society (2011-08)We here present a theoretical study of the alkaline hydrolysis of a phosphodiester (methyl p-nitrophenyl phosphate or MpNPP) in the active site of Escherichia coli alkaline phosphatase (AP), a monoesterase that also presents ... -
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
American Chemical Society (2009)The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ...