Publicaciones en colaboración con investigadores/as de Universidad Federal de Pará (11)

2013

  1. The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 11, pp. 3772-3785

2012

  1. Azo-hydrazo conversion via [1,5]-hydrogen shifts. A combined experimental and theoretical study

    Tetrahedron, Vol. 68, Núm. 34, pp. 6902-6907

2011

  1. Enzyme molecular mechanism as a starting point to design new inhibitors: A theoretical study of O-GlcNAcase

    Journal of Physical Chemistry B, Vol. 115, Núm. 20, pp. 6764-6775

2010

  1. Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of Cp NagJ in complex with PUGNAc

    Journal of Physical Chemistry B, Vol. 114, Núm. 20, pp. 7029-7036

2009

  1. A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase

    Journal of Molecular Structure: THEOCHEM, Vol. 898, Núm. 1-3, pp. 115-120

2008

  1. A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid

    Biophysical Journal, Vol. 94, Núm. 7, pp. 2443-2451

  2. A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

    Journal of Physical Chemistry B, Vol. 112, Núm. 45, pp. 14260-14266

2007

  1. A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

    Chemistry - A European Journal, Vol. 13, Núm. 27, pp. 7715-7724

  2. Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

    Bioorganic and Medicinal Chemistry, Vol. 15, Núm. 11, pp. 3818-3824

2006

  1. A DFT study of the Diels-Alder reaction between methyl acrolein derivatives and cyclopentadiene. Understanding the effects of Lewis acids catalysts based on sulfur containing boron heterocycles

    Tetrahedron, Vol. 62, Núm. 23, pp. 5502-5509

2002

  1. An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene

    Tetrahedron, Vol. 58, Núm. 13, pp. 2695-2700