Publications (7) NATALIA DIAZ FERNANDEZ publications View referenced research data.

filter_list General Chemistry

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

2008

  1. Entropic control of the relative stability of triple-helical collagen peptide models

    Journal of Physical Chemistry B, Vol. 112, Núm. 47, pp. 15248-15255

  2. 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

  3. 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

  4. Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: Evidence from a computational study

    Dalton Transactions, pp. 6427-6434

2006

  1. A computational study of the deacylation mechanism of human butyrylcholinesterase

    Biochemistry, Vol. 45, Núm. 24, pp. 7529-7543

2002

  1. Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem

    Journal of Computational Chemistry, Vol. 23, Núm. 16, pp. 1587-1600