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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
journal contribution
posted on 2012-05-08, 00:00 authored by J. Javier Ruiz-Pernía, Sergio Martí, Vicent Moliner, Iñaki TuñónThe 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.