Publicaciones en colaboración con investigadores/as de University of Bath (22)

2020

  1. Ligand engineering in Cu(ii) paddle wheel metal-organic frameworks for enhanced semiconductivity

    Journal of Materials Chemistry A, Vol. 8, Núm. 26, pp. 13160-13165

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

2013

  1. QM/MM kinetic isotope effects for chloromethane hydrolysis in water

    Journal of Physical Organic Chemistry, Vol. 26, Núm. 12, pp. 1058-1065

2012

  1. Ensemble-averaged QM/MM kinetic isotope effects for the S N2 reaction of cyanide anions with chloroethane in DMSO solution

    Chemistry - A European Journal, Vol. 18, Núm. 30, pp. 9405-9414

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

  2. Two stage magnetic ordering and spin idle behavior of the coordination polymer Co3(OH)2 (C4O4) 2·3H2O determined using neutron diffraction

    Inorganic Chemistry, Vol. 50, Núm. 6, pp. 2246-2251

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. Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases

    Organic and Biomolecular Chemistry, Vol. 7, Núm. 3, pp. 460-468

  3. Mechanism of glycoside hydrolysis: A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases

    Organic and Biomolecular Chemistry, Vol. 7, Núm. 24, pp. 5236-5244

  4. 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. Chemically surface-modified carbon nanoparticle carrier for phenolic pollutants: Extraction and electrochemical determination of benzophenone-3 and triclosan

    Analytica Chimica Acta, Vol. 616, Núm. 1, pp. 28-35

  2. QM/MM simulations for methyl transfer in solution and catalysed by COMT: Ensemble-averaging of kinetic isotope effects

    Chemical Communications, pp. 6114-6116

  3. 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