Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
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Other documents of the author: López Canut, Violeta; Martí Forés, Sergio; Bertrán, Juan; Moliner, Vicent; Tuñón, Iñaki
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Show full item recordcomunitat-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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Title
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphataseDate
2009Publisher
American Chemical SocietyISSN
1520-6106Type
info:eu-repo/semantics/articlePublisher version
http://pubs.acs.org/doi/abs/10.1021/jp901444gVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
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. 7816-7824Rights
Copyright © 2009 American Chemical Society
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