Publicaciones en las que colabora con Tomás Sordo Gonzalo (39)

2006

  1. Assessing the protonation state of drug molecules: The case of aztreonam

    Journal of Medicinal Chemistry, Vol. 49, Núm. 11, pp. 3235-3243

  2. Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study

    ChemPhysChem, Vol. 7, Núm. 11, pp. 2331-2338

  3. Molecular dynamics simulations of class C β-lactamase from Citrobacter freundii: Insights into the base catalyst for acylation

    Biochemistry, Vol. 45, Núm. 2, pp. 439-451

  4. Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases

    Journal of Physical Chemistry B, Vol. 110, Núm. 47, pp. 24222-24230

  5. Theoretical studies on the ring opening of β-lactams: Processes in solution and in enzymatic media

    Current Organic Chemistry, Vol. 10, Núm. 7, pp. 805-821

2005

  1. Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics study

    Biochemistry, Vol. 44, Núm. 9, pp. 3225-3240

  2. 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. Zn2+ catalysed hydrolysis of β-lactams: Experimental and theoretical studies on the influence of the β-lactam structure

    New Journal of Chemistry, Vol. 28, Núm. 1, pp. 15-25

2003

  1. A Combined Theoretical and Experimental Research Project into the Aminolysis of β-Lactam Antibiotics: The Importance of Bifunctional Catalysis

    European Journal of Organic Chemistry, pp. 4161-4172

  2. Conformational Properties of Penicillins: Quantum Chemical Calculations and Molecular Dynamics Simulations of Benzylpenicillin

    Journal of Computational Chemistry, Vol. 24, Núm. 15, pp. 1864-1873

  3. 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

2002

  1. Theoretical study of ammonolysis of monobactams: Kinetic role of the n-sulfonate group

    Helvetica Chimica Acta, Vol. 85, Núm. 1, pp. 206-223

  2. Water-assisted alkaline hydrolysis of monobactams: A theoretical study

    Chemistry - A European Journal, Vol. 8, Núm. 4, pp. 859-867

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. 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

  4. 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. Theoretical study of the water-assisted aminolysis of β-lactams implications for the reaction between human serum albumin and penicillins

    Journal of the American Chemical Society, Vol. 122, Núm. 28, pp. 6710-6719

1999

  1. Ammonolysis and aminolysis of β-lactams: A theoretical study

    Chemistry - A European Journal, Vol. 5, Núm. 3, pp. 1045-1054

  2. Competition between Wolff rearrangement and 1,2-hydrogen shift in β-oxy-α-ketocarbenes: Electrostatic and specific solvent effects

    Journal of Physical Chemistry B, Vol. 103, Núm. 34, pp. 7145-7150