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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.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.Current Opinion in Chemical Biology|November 7, 2012
Modeling methods for studying post-translational and transcriptional modifying enzymesMaite Roca, Juan Aranda, Vicent Moliner, et al.Journal of Chemical Theory and Computation|February 14, 2017
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride TransferKatarzyna Świderek, Kemel Arafet, Amnon Kohen, et al.Journal 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|March 8, 2013
QM/MM calculations suggest a novel intermediate following the proton abstraction catalyzed by thymidylate synthaseZhen Wang, Silvia Ferrer, Vicent Moliner, et al.Journal of the American Chemical Society|February 19, 2026
From Brewing to Plastic Degradation: Uncovering the Polyurethanase Potential of <i>R. chinensis</i> Lipase through Atomistic SimulationsVictor de Sousa Batista, Katarzyna Ṡwiderek, Vicent MolinerBiochemistry|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.Journal of the American Chemical Society|March 17, 2023
Molecular Basis of RNA-Driven ATP Hydrolysis in DExH-Box HelicasesSantiago Movilla, Maite Roca, Vicent Moliner, et al.Pageof 13