Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
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Scholar |
Otros documentos de la autoría: López Canut, Violeta; Martí Forés, Sergio; Bertrán, Juan; Moliner, Vicent; Tuñón, Iñaki
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp901444g |
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Título
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphataseFecha de publicación
2009Editor
American Chemical SocietyISSN
1520-6106Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/abs/10.1021/jp901444gVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
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 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 orbitals on the phosphorus atom, has been employed. The reaction mechanism obtained is either associative or dissociative, depending on the size of the QM subsystem. The results are rationalized on the basis of the degree of charge transfer from the reacting fragments to the two zinc ions present in the active site, which has been observed to be dependent on whether or not metal atoms and their coordination spheres are included in the QM region. The description obtained using the largest QM region agrees with the picture obtained from experimental dat [-]
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Journal of Physical Chemistry B, 113, 22, p. 7816-7824Derechos de acceso
Copyright © 2009 American Chemical Society
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