Lista de obras -

A single-residue mutation destabilizes Vibrio harveyi flavin reductase FRP dimer.

artículo científico publicado en 2008

A structure-based design approach for the identification of novel inhibitors: application to an alanine racemase.

artículo científico publicado en 2002

Associations between the Rho kinase-1 catalytic and PH domain regulatory unit.

artículo científico publicado en 2013

Binding of tacrine and 6-chlorotacrine by acetylcholinesterase

artículo científico publicado en 1996

Biophysical characteristics of cholera toxin and Escherichia coli heat-labile enterotoxin structure and chemistry lead to differential toxicity.

artículo científico publicado en 2014

Brownian dynamics simulations of interaction between scorpion toxin Lq2 and potassium ion channel.

artículo científico publicado en 2001

Brownian dynamics simulations of the recognition of the scorpion toxin P05 with the small-conductance calcium-activated potassium channels

artículo científico publicado en 2002

Charge-charge interactions are the primary determinants of the pK values of the ionizable groups in Ribonuclease T1

artículo científico publicado en 2002

Comparative molecular dynamics simulations of HIV-1 integrase and the T66I/M154I mutant: binding modes and drug resistance to a diketo acid inhibitor.

artículo científico publicado en 2005

Comparative molecular field analysis (coMFA) study of epothilones-tubulin depolymerization inhibitors: pharmacophore development using 3D QSAR methods.

artículo científico publicado en 2001

Comparison of multiple molecular dynamics trajectories calculated for the drug-resistant HIV-1 integrase T66I/M154I catalytic domain.

artículo científico publicado en 2005

Computational insights into the interaction of the anthrax lethal factor with the N-terminal region of its substrates.

artículo científico publicado en 2009

Conformationally constrained peptidomimetic inhibitors of signal transducer and activator of transcription. 3: Evaluation and molecular modeling.

artículo científico publicado en 2009

Conservative and nonconservative mutations in proteins: anomalous mutations in a transport receptor analyzed by free energy and quantum chemical calculations.

artículo científico publicado en 1995

Correlation between rate of enzyme-substrate diffusional encounter and average Boltzmann factor around active site

artículo científico publicado en 1998

Discovery of HIV-1 integrase inhibitors through a novel combination of ligand and structure-based drug design.

artículo científico publicado en 2005

Dynamic pharmacophore model optimization: identification of novel HIV-1 integrase inhibitors.

artículo científico publicado en 2006

Efficient 3D database screening for novel HIV-1 IN inhibitors

artículo científico publicado en 2004

Electrostatic and non-electrostatic contributions to the binding free energies of anthracycline antibiotics to DNA ⬇️

artículo científico publicado el 28 de noviembre de 1997

Electrostatic steering at acetylcholine binding sites

artículo científico publicado en 2006

Functional Implications of the spectrum of BCL2 mutations in Lymphoma

artículo científico publicado en 2016

Gain of glucose-independent growth upon metastasis of breast cancer cells to the brain

artículo científico publicado en 2014

HIV-1 integrase pharmacophore model derived from diverse classes of inhibitors.

artículo científico publicado en 2004

Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of HIV-1 integrase/inhibitor complexes.

artículo científico publicado en 2007

Immobilization and unbinding investigation of the antigen-antibody complex using theoretical and experimental techniques

artículo científico publicado en 2018

Inhibition of Cholera Toxin and Other AB Toxins by Polyphenolic Compounds.

artículo científico publicado en 2016

Interactions of acetylcholine binding site residues contributing to nicotinic acetylcholine receptor gating: role of residues Y93, Y190, K145 and D200.

artículo científico publicado en 2013

Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms.

artículo científico publicado en 2002

Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations.

artículo científico publicado en 2000

Ionization state and molecular docking studies for the macrophage migration inhibitory factor: the role of lysine 32 in the catalytic mechanism

scientific article published on 01 May 2000

Large-scale conformational dynamics of the HIV-1 integrase core domain and its catalytic loop mutants

artículo científico publicado en 2005

Mechanistic role of NS4A and substrate in the activation of HCV NS3 protease

scientific article published on 01 June 2011

Modulation of substrate specificity within the amino acid editing site of leucyl-tRNA synthetase

artículo científico publicado en 2007

Molecular dynamics studies of alanine racemase: a structural model for drug design.

artículo científico publicado en 2003

Molecular modeling of enzyme attachment on AFM probes.

artículo científico publicado en 2013

New insights into the binding and catalytic mechanisms of Bacillus thuringiensis lactonase: insights into B. thuringiensis AiiA mechanism

artículo científico publicado en 2013

Nucleotide modification at the gamma-phosphate leads to the improved fidelity of HIV-1 reverse transcriptase.

artículo científico publicado en 2005

Peptide inhibitors disrupt the serotonin 5-HT2C receptor interaction with phosphatase and tensin homolog to allosterically modulate cellular signaling and behavior.

scientific article published on January 2013

Poisson-Boltzmann model studies of molecular electrostatic properties of the cAMP-dependent protein kinase

artículo científico publicado en 1999

Prediction of HIV-1 integrase/viral DNA interactions in the catalytic domain by fast molecular docking.

artículo científico publicado en 2004

Protein-protein diffusional encounter.

artículo científico publicado en 1997

Similarities in the HIV-1 and ASV integrase active sites upon metal cofactor binding

artículo científico publicado en 2000

Simulation of enzyme–substrate encounter with gated active sites

artículo científico publicado en 1994

Structural mutation analysis of PTEN and its genotype-phenotype correlations in endometriosis and cancer

artículo científico publicado en 2016

Structure-based drug design: computational advances.

artículo científico publicado en 1997

Targeted reduction of the EGFR protein, but not inhibition of its kinase activity, induces mitophagy and death of cancer cells through activation of mTORC2 and Akt.

artículo científico publicado en 2018

The 1.9 A crystal structure of alanine racemase from Mycobacterium tuberculosis contains a conserved entryway into the active site

scientific journal article

The association between a negatively charged ligand and the electronegative binding pocket of its receptor

artículo científico publicado en 2002

pK values of histidine residues in ribonuclease Sa: effect of salt and net charge.

artículo científico publicado en 2003

Lista de obras de

A single-residue mutation destabilizes Vibrio harveyi flavin reductase FRP dimer.

A structure-based design approach for the identification of novel inhibitors: application to an alanine racemase.

Associations between the Rho kinase-1 catalytic and PH domain regulatory unit.

Binding of tacrine and 6-chlorotacrine by acetylcholinesterase

Biophysical characteristics of cholera toxin and Escherichia coli heat-labile enterotoxin structure and chemistry lead to differential toxicity.

Brownian dynamics simulations of interaction between scorpion toxin Lq2 and potassium ion channel.

Brownian dynamics simulations of the recognition of the scorpion toxin P05 with the small-conductance calcium-activated potassium channels

Charge-charge interactions are the primary determinants of the pK values of the ionizable groups in Ribonuclease T1

Comparative molecular dynamics simulations of HIV-1 integrase and the T66I/M154I mutant: binding modes and drug resistance to a diketo acid inhibitor.

Comparative molecular field analysis (coMFA) study of epothilones-tubulin depolymerization inhibitors: pharmacophore development using 3D QSAR methods.

Comparison of multiple molecular dynamics trajectories calculated for the drug-resistant HIV-1 integrase T66I/M154I catalytic domain.

Computational insights into the interaction of the anthrax lethal factor with the N-terminal region of its substrates.

Conformationally constrained peptidomimetic inhibitors of signal transducer and activator of transcription. 3: Evaluation and molecular modeling.

Conservative and nonconservative mutations in proteins: anomalous mutations in a transport receptor analyzed by free energy and quantum chemical calculations.

Correlation between rate of enzyme-substrate diffusional encounter and average Boltzmann factor around active site

Discovery of HIV-1 integrase inhibitors through a novel combination of ligand and structure-based drug design.

Dynamic pharmacophore model optimization: identification of novel HIV-1 integrase inhibitors.

Efficient 3D database screening for novel HIV-1 IN inhibitors

Electrostatic and non-electrostatic contributions to the binding free energies of anthracycline antibiotics to DNA ⬇️

Electrostatic steering at acetylcholine binding sites

Functional Implications of the spectrum of BCL2 mutations in Lymphoma

Gain of glucose-independent growth upon metastasis of breast cancer cells to the brain

HIV-1 integrase pharmacophore model derived from diverse classes of inhibitors.

Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of HIV-1 integrase/inhibitor complexes.

Immobilization and unbinding investigation of the antigen-antibody complex using theoretical and experimental techniques

Inhibition of Cholera Toxin and Other AB Toxins by Polyphenolic Compounds.

Interactions of acetylcholine binding site residues contributing to nicotinic acetylcholine receptor gating: role of residues Y93, Y190, K145 and D200.

Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms.

Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations.

Ionization state and molecular docking studies for the macrophage migration inhibitory factor: the role of lysine 32 in the catalytic mechanism

Large-scale conformational dynamics of the HIV-1 integrase core domain and its catalytic loop mutants

Mechanistic role of NS4A and substrate in the activation of HCV NS3 protease

Modulation of substrate specificity within the amino acid editing site of leucyl-tRNA synthetase

Molecular dynamics studies of alanine racemase: a structural model for drug design.

Molecular modeling of enzyme attachment on AFM probes.

New insights into the binding and catalytic mechanisms of Bacillus thuringiensis lactonase: insights into B. thuringiensis AiiA mechanism

Nucleotide modification at the gamma-phosphate leads to the improved fidelity of HIV-1 reverse transcriptase.

Peptide inhibitors disrupt the serotonin 5-HT2C receptor interaction with phosphatase and tensin homolog to allosterically modulate cellular signaling and behavior.

Poisson-Boltzmann model studies of molecular electrostatic properties of the cAMP-dependent protein kinase

Prediction of HIV-1 integrase/viral DNA interactions in the catalytic domain by fast molecular docking.

Protein-protein diffusional encounter.

Similarities in the HIV-1 and ASV integrase active sites upon metal cofactor binding

Simulation of enzyme–substrate encounter with gated active sites

Structural mutation analysis of PTEN and its genotype-phenotype correlations in endometriosis and cancer

Structure-based drug design: computational advances.

Targeted reduction of the EGFR protein, but not inhibition of its kinase activity, induces mitophagy and death of cancer cells through activation of mTORC2 and Akt.

The 1.9 A crystal structure of alanine racemase from Mycobacterium tuberculosis contains a conserved entryway into the active site

The association between a negatively charged ligand and the electronegative binding pocket of its receptor

pK values of histidine residues in ribonuclease Sa: effect of salt and net charge.