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Biochemistry|March 3, 2007
A quantum mechanics/molecular mechanics study of the catalytic mechanism of the thymidylate synthaseNatalia Kanaan, Sergio Martí, Vicent Moliner, et al.Journal of Chemical Information and Modeling|January 17, 2023
Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's DiseaseSantiago Movilla, Sergio Martí, Maite Roca, et al.Journal of Computational Chemistry|December 13, 2012
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysisIgnacio Viciano, Slawomir Berski, Sergio Martí, et al.The Journal of Physical Chemistry. A|February 3, 2009
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting stepNatalia Kanaan, Sergio Martí, Vicent Moliner, et al.ACS Catalysis|February 24, 2015
Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate DehydrogenaseKatarzyna Świderek, Iñaki Tuñón, Sergio Martí, et al.Journal of Chemical Theory and Computation|November 18, 2015
Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 AromataseIgnacio Viciano, Patricio González-Navarrete, Juan Andrés, et al.Organic & Biomolecular Chemistry|August 21, 2003
QM/MM calculations of kinetic isotope effects in the chorismate mutase active siteSergio Martí, Vincent Moliner, Iñaki Tuñón, 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.The Journal of Physical Chemistry. B|September 1, 2006
Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processesJ Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñón, 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.Pageof 6