Publicaciones en colaboración con investigadores/as de Universitat Autònoma de Barcelona (42)

2024

  1. Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 5, pp. 1783-1795

2022

  1. Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism

    Topics in Catalysis, Vol. 65, Núm. 1-4, pp. 505-516

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

  2. Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3

    Chemistry - A European Journal, Vol. 23, Núm. 31, pp. 7582-7589

2015

  1. Computational strategies for the design of new enzymatic functions

    Archives of Biochemistry and Biophysics, Vol. 582, pp. 68-79

  2. Peptide Bond Formation Mechanism Catalyzed by Ribosome

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

  3. Protein Flexibility and Preorganization in the Design of Enzymes. The Kemp Elimination Catalyzed by HG3.17

    ACS Catalysis, Vol. 5, Núm. 4, pp. 2587-2595

2013

  1. 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

2012

  1. Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

    Journal of Computational Chemistry, Vol. 33, Núm. 24, pp. 1948-1959

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

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

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

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

2011

  1. 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

  2. Molecular mechanism of chorismate mutase activity of promiscuos MbtI

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

  3. Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations

    Journal of the American Chemical Society, Vol. 133, Núm. 31, pp. 12050-12062

2010

  1. Theoretical QM/MM studies of enzymatic pericyclic reactions

    Interdisciplinary Sciences: Computational Life Sciences, Vol. 2, Núm. 1, pp. 115-131

  2. Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism

    Journal of the American Chemical Society, Vol. 132, Núm. 20, pp. 6955-6963

2009

  1. Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase

    Journal of the American Chemical Society, Vol. 131, Núm. 7, pp. 2687-2698

  2. Mechanism and plasticity of isochorismate pyruvate lyase: A computational study

    Journal of the American Chemical Society, Vol. 131, Núm. 44, pp. 16156-16161

2008

  1. Computational design of biological catalysts

    Chemical Society Reviews, Vol. 37, Núm. 12, pp. 2634-2643