Publicaciones en colaboración con investigadores/as de Centre National de la Recherche Scientifique (8)

2005

  1. Dynamic and electrostatic effects in enzymatic processes. An analysis of the nucleophilic substitution reaction in haloalkane dehalogenase

    Journal of the American Chemical Society, Vol. 127, Núm. 6, pp. 1946-1957

  2. The mechanism of formamide hydrolysis in water from Ab initio calculations and simulations

    Chemistry - A European Journal, Vol. 11, Núm. 22, pp. 6743-6753

1999

  1. Molecular dynamics simulation in aqueous solution of N-methylazetidinone as a model of β-lactam antibiotics

    Theoretical Chemistry Accounts, Vol. 101, Núm. 5, pp. 336-342

1998

  1. Intramolecular proton transfer of glycine in aqueous solution using quantum mechanics - Molecular mechanics simulations

    Journal of Physical Chemistry A, Vol. 102, Núm. 45, pp. 8673-8678

  2. Neutral and alkaline hydrolyses of model β-lactam antibiotics. An ab initio study of water catalysis

    Journal of the American Chemical Society, Vol. 120, Núm. 9, pp. 2146-2155

1997

  1. Ab initio calculations on neutral and alkaline hydrolyses of β-Lactam antibiotics. A theoretical study including solvent effects

    Journal of Physical Chemistry B, Vol. 101, Núm. 18, pp. 3581-3588

1996

  1. Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes

    Journal of Chemical Physics, Vol. 106, Núm. 9, pp. 3633-3642

  2. Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes

    Journal of Chemical Physics, Vol. 106, Núm. 9, pp. 3643-3657