Argitalpenak (30) JUAN LUIS PASCUAL-AHUIR GINER argitalpenak

2012

  1. Reversibility and diffusion in mandelythiamin decarboxylation. searching dynamical effects in decarboxylation reactions

    Journal of the American Chemical Society, Vol. 134, Núm. 25, pp. 10509-10514

2003

  1. A theoretical study of solvent effects on the conformational equilibria of neutral glycine in aqueous solution

    Journal of Molecular Structure: THEOCHEM, Vol. 623, Núm. 1-3, pp. 203-210

2000

  1. A quantum mechanics/molecular mechanics study of the acylation reaction of TEM1 β-lactamase and penicillanate

    Journal of the Chemical Society. Perkin Transactions 2, pp. 761-767

1999

  1. Analysis of a concerted mechanism in β-lactam enzymatic hydrolysis. A quantum mechanics/molecular mechanics study

    Journal of the Chemical Society. Perkin Transactions 2, pp. 1351-1356

  2. Modeling β-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods

    Journal of Computational Chemistry, Vol. 20, Núm. 13, pp. 1401-1411

  3. 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. Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

    Journal of Chemical Physics, Vol. 109, Núm. 2, pp. 592-603

  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

  3. Solubility of gases in water: Correlation between solubility and the number of water molecules in the first solvation shell

    Pure and Applied Chemistry, Vol. 70, Núm. 10, pp. 1895-1904

  4. The solvent-excluding surface as a descriptor of ionic channels: Gramicidin-A

    Journal of Molecular Structure: THEOCHEM, Vol. 426, Núm. 1-3, pp. 331-338

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. Can hydrophobic interactions be correctly reproduced by the continuum models?

    Journal of Physical Chemistry, Vol. 100, Núm. 23, pp. 9955-9959

  2. Correlation effects in proton transfer reactions in solution

    Journal of Molecular Structure: THEOCHEM, Vol. 371, Núm. 1-3 SPEC. ISS., pp. 117-121

  3. Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors

    Chemical Physics Letters, Vol. 260, Núm. 1-2, pp. 21-26

1995

  1. A new algorithm to compute the solvent-excluding surface looking for protein channels

    E.C.C.C. 1 COMPUTATIONAL CHEMISTRY

  2. Solvent effects on the thermodynamics and kinetics of the proton transfer between hydronium ion and ammonia. A theoretical study using the continuum and the discrete models

    Journal of Physical Chemistry, Vol. 99, Núm. 33, pp. 12525-12528

1994

  1. Evaluation of transfer free energies

    Journal of Physical Chemistry, Vol. 98, Núm. 2, pp. 377-379

  2. GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface

    Journal of Computational Chemistry, Vol. 15, Núm. 10, pp. 1127-1138

1993

  1. Continuum-uniform approach calculations of the solubility of hydrocarbons in water

    Chemical Physics Letters, Vol. 203, Núm. 2-3, pp. 289-294

  2. Proton transfer between water molecules. A theoretical study of solvent effects using the continuum and the discrete-continuum models

    Journal of Physical Chemistry, Vol. 97, Núm. 42, pp. 11087-11091