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ACS Catalysis|July 25, 2022
Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous EnzymesMiquel À Galmés, Alexander R Nödling, Louis Luk, et al.Journal of the American Chemical Society|October 20, 2009
Mechanism and plasticity of isochorismate pyruvate lyase: a computational studySergio Martí, Juan Andrés, Vicent Moliner, et al.Journal of the American Chemical Society|July 15, 2004
QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesisGiuseppe D Ruggiero, Ian H Williams, Maite Roca, et al.Journal of Computational Chemistry|May 5, 2017
Theoretical estimation of redox potential of biological quinone cofactorsNatacha Gillet, Bernard Lévy, Vicent Moliner, et al.Journal of Chemical Theory and Computation|November 20, 2015
Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoBNatacha Gillet, Bernard Lévy, Vicent Moliner, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 30, 2012
Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanismsVioleta López-Canut, J Javier Ruiz-Pernía, Raquel Castillo, et al.The Journal of Physical Chemistry. B|October 23, 2008
A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazolineJeronimo Lameira, Cláudio Nahum Alves, Vicent Moliner, et al.Physical Chemistry Chemical Physics : PCCP|February 8, 2013
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approachMauro Reis, Cláudio Nahum Alves, Jerônimo Lameira, et al.Nature Chemistry|June 22, 2013
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinatesRafael García-Meseguer, Sergio Martí, J Javier Ruiz-Pernía, et al.The Journal of Physical Chemistry. B|May 1, 2010
Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAcJeronimo Lameira, Cláudio Nahum Alves, Vicent Moliner, et al.Pageof 13