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Journal of Computational Chemistry|December 18, 2020
QMCube (QM<sup>3</sup> ): An all-purpose suite for multiscale QM/MM calculationsSergio MartíThe Journal of Physical Chemistry. B|March 15, 2016
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase EnzymeIgnacio Viciano, Sergio MartíFrontiers in Chemistry|February 15, 2019
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-NucleotidyltransferaseSergio Martí, Agatha Bastida, Katarzyna ŚwiderekJournal of Computational Chemistry|June 23, 2015
QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)Ignacio Viciano, Raquel Castillo, Sergio MartíPhysical Chemistry Chemical Physics : PCCP|July 24, 2012
Theoretical studies of HIV-1 reverse transcriptase inhibitionKatarzyna Świderek, Sergio Martí, Vicent MolinerJournal of Chemical Theory and Computation|December 8, 2015
Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large SystemsSergio Martí, Vicente Moliner, Iñaki TuñónChemical Communications (Cambridge, England)|April 29, 2021
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibodyDaria De Raffele, Sergio Martí, Vicent MolinerJournal of Chemical Information and Modeling|September 2, 2021
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational SimulationsSantiago Movilla, Sergio Martí, Maite Roca, et al.Biochemistry|May 10, 2014
Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64Kemel Arafet, Silvia Ferrer, Sergio Martí, et al.Faraday Discussions|June 5, 2024
Computational study of the mechanism of a polyurethane esterase A (PueA) from <i>Pseudomonas chlororaphis</i>Katarzyna Świderek, Sergio Martí, Kemel Arafet, et al.Pageof 6