Publications in collaboration with researchers from University of Bath (9)

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

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

    Chemical Communications, pp. 6114-6116