Publicacions en col·laboració amb investigadors/es de University of Bath (14)

2019

  1. The transition state and cognate concepts

    Advances in Physical Organic Chemistry (Academic Press Inc.), pp. 29-68

2018

  1. Insights on the Origin of Catalysis on Glycine N -Methyltransferase from Computational Modeling

    Journal of the American Chemical Society, Vol. 140, Núm. 12, pp. 4327-4334

2017

  1. Convergence of Theory and Experiment on the Role of Preorganization, Quantum Tunneling, and Enzyme Motions into Flavoenzyme-Catalyzed Hydride Transfer

    ACS Catalysis, Vol. 7, Núm. 5, pp. 3190-3198

  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

2011

  1. Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water

    Pure and Applied Chemistry, Vol. 83, Núm. 8, pp. 1507-1514

2010

  1. Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: When is an intermediate an intermediate?

    Journal of Physical Chemistry B, Vol. 114, Núm. 17, pp. 5769-5774

2009

  1. A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase

    Journal of Molecular Structure: THEOCHEM, Vol. 898, Núm. 1-3, pp. 115-120

  2. Theoretical modeling on the reaction mechanism of p- nitrophenylmethylphosphate alkaline hydrolysis and its kinetic isotope effects

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 3, pp. 439-442

2008

  1. Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase

    Journal of the Royal Society Interface, Vol. 5, Núm. SUPPL. 3

2005

  1. Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy

    Journal of Physical Chemistry B, Vol. 109, Núm. 9, pp. 3707-3710

  2. Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: Lactate dehydrogenase

    Chemical Communications, pp. 5873-5875

2004

  1. QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

    Journal of the American Chemical Society, Vol. 126, Núm. 28, pp. 8634-8635

2003

  1. QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

    Organic and Biomolecular Chemistry, Vol. 1, Núm. 3, pp. 483-487

  2. Theoretical modeling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

    Journal of the American Chemical Society, Vol. 125, Núm. 25, pp. 7726-7737