Publicaciones en las que colabora con Haydée Valdés González (18)

2013

  1. Unraveling the molecular structure of the catalytic domain of matrix metalloproteinase-2 in complex with a triple-helical peptide by means of molecular dynamics simulations

    Biochemistry, Vol. 52, Núm. 47, pp. 8556-8569

2011

  1. Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies

    Journal of Physical Chemistry A, Vol. 115, Núm. 41, pp. 11331-11343

2010

  1. Interdomain conformations in the full-length MMP-2 enzyme explored by protein-protein docking calculations using pyDock

    Journal of Chemical Theory and Computation, Vol. 6, Núm. 7, pp. 2204-2213

  2. Ketone-alcohol hydrogen-transfer equilibria: Is the biooxidation of halohydrins blocked?

    Chemistry - A European Journal, Vol. 16, Núm. 36, pp. 11012-11019

2008

  1. From the X-ray compact structure to the elongated form of the full-length MMP-2 enzyme in solution: A molecular dynamics study

    Journal of the American Chemical Society, Vol. 130, Núm. 43, pp. 14070-14071

  2. Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies

    Journal of Chemical Theory and Computation, Vol. 4, Núm. 2, pp. 243-256

2004

  1. The N2O·N2O, N2O·SO2, and (N2O)2·SO2 van der Waals Complexes: An ab initio theoretical analysis

    Journal of Physical Chemistry A, Vol. 108, Núm. 11, pp. 2062-2071

  2. The OCS·(HCCH)2 van der Waals complex: Ab initio predictions for the geometry and dynamics

    Chemical Physics Letters, Vol. 387, Núm. 4-6, pp. 428-432

2003

  1. (OCS)3 van der Waals complex: A theoretical study

    Journal of Physical Chemistry A, Vol. 107, Núm. 39, pp. 7845-7851

  2. A theoretical analysis of the weakly bound complexes H3P⋯XY (XY = BRr, HCl, Br2, BrCl), H3N⋯BrCl

    Chemical Physics Letters, Vol. 371, Núm. 3-4, pp. 386-393

  3. Asociaciones moleculares: análisis de la naturaleza de la interacción en complejos dímeros y trímeros de Van der Waals

    Asociaciones moleculares: análisis de la naturaleza de la interacción en complejos dímeros y trímeros de Van der Waals

  4. Trimethylene sulfide⋯(HCl)n (n = 1,2) complexes: A theoretical study

    Journal of Physical Chemistry A, Vol. 107, Núm. 6, pp. 899-907

2002

  1. Ab initio and DFT studies on van der Waals trimers: The OCS · (Co2)2 complexes

    Journal of Computational Chemistry, Vol. 23, Núm. 4, pp. 444-455

  2. Ab initio study on the (OCS)2·CO2 van der Waals trimers

    Journal of Physical Chemistry A, Vol. 106, Núm. 15, pp. 3690-3701

2001

  1. High-level ab initio predictions of CO2···N2O structure

    International Journal of Quantum Chemistry

  2. The pentamethylene sulfide HCl dimer: A theoretical study

    Chemical Physics Letters, Vol. 333, Núm. 1-2, pp. 169-180

2000

  1. The tetrahydropyranHCl dimer: A theoretical study

    Chemical Physics Letters, Vol. 320, Núm. 5-6, pp. 507-512

1999

  1. On the violation of Legon-Millen's rules for predicting angular geometries of hydrogen-bonded dimers: An ab initio study

    Chemical Physics Letters, Vol. 309, Núm. 3-4, pp. 265-273