Publicaciones en colaboración con investigadores/as de Pennsylvania State University (22)

2005

  1. Molecular dynamics simulations of the TEM-1 β-lactamase complexed with cephalothin

    Journal of Medicinal Chemistry, Vol. 48, Núm. 3, pp. 780-791

2004

  1. Molecular dynamics simulations of urea-inhibited urease.

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

  2. PM3-compatible zinc parameters optimized for metalloenzyme active sites

    Journal of Computational Chemistry, Vol. 25, Núm. 14, pp. 1677-1692

2003

  1. Insights into the acylation mechanism of class A β-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin

    Journal of the American Chemical Society, Vol. 125, Núm. 3, pp. 672-684

  2. Ureases: Quantum Chemical Calculations on Cluster Models

    Journal of the American Chemical Society, Vol. 125, Núm. 50, pp. 15324-15337

2001

  1. A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins

    Journal of the American Chemical Society, Vol. 123, Núm. 31, pp. 7574-7583

  2. Acylation of class A β-lactamases by penicillins: A theoretical examination of the role of serine 130 and the β-lactam carboxylate group

    Journal of Physical Chemistry B, Vol. 105, Núm. 45, pp. 11302-11313

  3. Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations

    Journal of the American Chemical Society, Vol. 123, Núm. 20, pp. 4687-4696

  4. Molecular dynamics simulations of the mononuclear zinc-β-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism

    Journal of the American Chemical Society, Vol. 123, Núm. 40, pp. 9867-9879

  5. Molecular dynamics simulations of the mononuclear: Zinc-β-lactamase from Bacillus cereus

    Journal of the American Chemical Society, Vol. 123, Núm. 16, pp. 3759-3770

  6. Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199

    Journal of Medicinal Chemistry, Vol. 44, Núm. 2, pp. 250-260

  7. New developments in applying quantum mechanics to proteins

    Current Opinion in Structural Biology, Vol. 11, Núm. 2, pp. 217-223

  8. Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesis

    Journal of the American Chemical Society, Vol. 123, Núm. 31, pp. 7687-7690

  9. Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group

    European Journal of Organic Chemistry, pp. 793-801