Publicaciones en las que colabora con Sergio Martí Forés (52)

2023

  1. Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 3, pp. 950-958

2021

  1. Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 9, pp. 4582-4593

2020

  1. Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase

    ACS Catalysis, Vol. 10, Núm. 19, pp. 11110-11119

2017

  1. Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme

    Theoretical Chemistry Accounts, Vol. 136, Núm. 3

2015

  1. Peptide Bond Formation Mechanism Catalyzed by Ribosome

    Journal of the American Chemical Society, Vol. 137, Núm. 37, pp. 12024-12034

  2. Protein conformational landscapes and catalysis. Influence of active site conformations in the reaction catalyzed by L-lactate dehydrogenase

    ACS Catalysis, Vol. 5, Núm. 2, pp. 1172-1185

2013

  1. Increased dynamic effects in a catalytically compromised variant of escherichia coli dihydrofolate reductase

    Journal of the American Chemical Society, Vol. 135, Núm. 49, pp. 18689-18696

  2. Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effects

    Journal of the American Chemical Society, Vol. 135, Núm. 23, pp. 8708-8719

  3. Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates

    Nature Chemistry, Vol. 5, Núm. 7, pp. 566-571

  4. The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 11, pp. 3772-3785

2012

  1. A collective coordinate to obtain free energy profiles for complex reactions in condensed phases

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 5, pp. 1795-1801

  2. A novel strategy to study electrostatic effects in chemical reactions: Differences between the role of solvent and the active site of chalcone isomerase in a michael addition

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 5, pp. 1532-1535

  3. Do zwitterionic species exist in the non-enzymatic peptide bond formation?

    Chemical Communications, Vol. 48, Núm. 91, pp. 11253-11255

  4. Understanding the different activities of highly promiscuous MbtI by computational methods

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 10, pp. 3482-3489

2011

  1. Diseño computacional de catalizadores biológicos

    Anales de Química de la RSEQ, Núm. 2, pp. 144-153

  2. Enzyme molecular mechanism as a starting point to design new inhibitors: A theoretical study of O-GlcNAcase

    Journal of Physical Chemistry B, Vol. 115, Núm. 20, pp. 6764-6775

  3. Hybrid schemes based on quantum mechanics/molecular mechanics simulations: Goals to success, problems, and perspectives

    Advances in Protein Chemistry and Structural Biology (Academic Press Inc.), pp. 81-142

  4. Molecular mechanism of chorismate mutase activity of promiscuos MbtI

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 601-607

2010

  1. Application of Grote-Hynes theory to the reaction catalyzed by thymidylate synthase

    Journal of Physical Chemistry B, Vol. 114, Núm. 42, pp. 13593-13600

  2. Computational Modeling of Biological Systems: The LDH Story

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 355-374