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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.Journal of the American Chemical Society|April 12, 2011
Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical studyNatalia Kanaan, Silvia Ferrer, Sergio Martí, et al.Journal of Chemical Information and Modeling|February 10, 2023
Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible AgentsKemel Arafet, Laura Scalvini, Francesca Galvani, et al.Chemical Society Reviews|February 10, 2004
Theoretical insights in enzyme catalysisSergio Martí, Maite Roca, Juan Andrés, et al.The Journal of Biological Chemistry|March 4, 2008
Analysis of the decarboxylation step in mammalian histidine decarboxylase. A computational studyAurelio A Moya-García, Javier Ruiz-Pernía, Sergio Martí, et al.Proceedings of the National Academy of Sciences of the United States of America|February 25, 2009
Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complexDavid Coquière, Aurélien de la Lande, Sergio Martí, et al.Biophysical Journal|November 6, 2007
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acidCláudio Nahum Alves, Sergio Martí, Raquel Castillo, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 16, 2007
A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integraseCláudio N Alves, Sergio Martí, Raquel Castillo, et al.Pageof 6