2024-03-29T06:46:05Zhttps://repositori.uji.es/oai/requestoai:repositori.uji.es:10234/792462023-06-28T08:03:06Zcom_10234_7013com_10234_9col_10234_8638
Repositori UJI
author
Ruiz-Pernía, José Javier
author
Martí Forés, Sergio
author
Moliner, Vicent
author
Tuñón, Iñaki
2014-01-07T11:23:23Z
2014-01-07T11:23:23Z
2012
Journal of Chemical Theory and Computation, 8, 5, p. 1532-1535
1549-9618
http://hdl.handle.net/10234/79246
http://dx.doi.org/10.1021/ct300064f
The electrostatic behavior of active site residues in enzyme catalysis is quite different from that of water molecules in solution. To highlight the electrostatic differences between both environments, we propose a QM/MM strategy to study the role of the environment in chemical reactions. The novelty of the present communication is that free energy surfaces are generated by means of two distinguished reaction coordinates: a solute coordinate and the electrostatic potential created by the environment. This is applied to analyze the origin of catalysis in the transformation of a chalcone into a flavanone, a Michael addition that requires the desolvation of the nucleophile.
eng
Copyright © 2012 American Chemical Society
A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael Addition
info:eu-repo/semantics/article
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