title: 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.
abstract: 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.
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I , 12071 Castelló, Spain.
authors.forename: J Javier
authors.initials: JJ
authors.lastname: Ruiz-Pernía
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I , 12071 Castelló, Spain.
authors.forename: Sergio
authors.initials: S
authors.lastname: Martí
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I , 12071 Castelló, Spain.
authors.forename: Vicent
authors.initials: V
authors.lastname: Moliner
authors.affiliation: Departament de Química Física, Universitat de València , 46100 Burjassot, Spain.
authors.forename: Iñaki
authors.initials: I
authors.lastname: Tuñón