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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.Journal of the Royal Society, Interface|August 7, 2008
Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenaseSilvia Ferrer, Iñaki Tuñón, Vicent Moliner, et al.Physical Chemistry Chemical Physics : PCCP|May 9, 2017
Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketonesKemel Arafet, Silvia Ferrer, Florenci V González, et al.The Journal of Physical Chemistry. B|July 21, 2006
Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategySergio Martí, Vicent Moliner, Iñaki Tuñón, et al.Journal of the American Chemical Society|February 21, 2018
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational ModelingKatarzyna Świderek, Iñaki Tuñón, Ian H Williams, et al.Journal of the American Chemical Society|September 4, 2007
Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridgeAurélien de la Lande, Sergio Martí, Olivier Parisel, et al.Physical Chemistry Chemical Physics : PCCP|February 7, 2012
Understanding the different activities of highly promiscuous MbtI by computational methodsSilvia Ferrer, Sergio Martí, Vicent Moliner, et al.Journal of the American Chemical Society|May 18, 2013
Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effectsKatarzyna Świderek, Iñaki Tuñón, Sergio Martí, et al.The Journal of Physical Chemistry. B|October 8, 2010
Application of Grote-Hynes theory to the reaction catalyzed by thymidylate synthaseNatalia Kanaan, Maite Roca, Iñaki Tuñón, et al.Current Opinion in Chemical Biology|April 9, 2014
Heavy enzymes--experimental and computational insights in enzyme dynamicsKatarzyna Swiderek, J Javier Ruiz-Pernía, Vicent Moliner, et al.Pageof 13