Publicaciones en colaboración con investigadores/as de Pennsylvania State University (25)

2023

  1. Protein-protected metal nanoclusters as diagnostic and therapeutic platforms for biomedical applications

    Materials Today, Vol. 66, pp. 159-193

2020

  1. NWChem: Past, present, and future

    The Journal of chemical physics, Vol. 152, Núm. 18, pp. 184102

2012

  1. Orbital-symmetry-dependent electron transfer through molecules assembled on metal substrates

    Journal of Physical Chemistry Letters, Vol. 3, Núm. 3, pp. 436-440

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

2002

  1. Insights into the structure and dynamics of the dinuclear zinc β-lactamase site from Bacteroides fragilis

    Biochemistry, Vol. 41, Núm. 21, pp. 6615-6630

  2. 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

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

2000

  1. Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems

    Journal of Chemical Physics, Vol. 113, Núm. 23, pp. 10512-10523