Lista de obras -

A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors

artículo científico publicado en 2004

A model of the human M2 muscarinic acetylcholine receptor

artículo científico publicado en 2002

Allosteric site on muscarinic acetylcholine receptors: identification of two amino acids in the muscarinic M2 receptor that account entirely for the M2/M5 subtype selectivities of some structurally diverse allosteric ligands in N-methylscopolamine-o

artículo científico publicado en 2003

Allosteric small molecules unveil a role of an extracellular E2/transmembrane helix 7 junction for G protein-coupled receptor activation

artículo científico publicado en 2007

Alpha-lipoic acid as a directly binding activator of the insulin receptor: protection from hepatocyte apoptosis

scientific journal article

An indole-binding site is a major determinant of the ligand specificity of the GABA type A receptor-associated protein GABARAP.

artículo científico publicado en 2008

Antitumor effects of guanosine-analog phosphonates identified by molecular modelling

artículo científico publicado en 2010

Comparison of a 3D-model of the classical alpha-scorpion toxin V from Leiurus quinquestriatus quinquestriatus with other scorpion toxins.

artículo científico publicado en 2004

Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans

artículo científico publicado en 2012

Different environments for a realistic simulation of GPCRs-application to the M2 muscarinic receptor.

artículo científico publicado en 2005

Distant collaboration in drug discovery: the LINK3D project

artículo científico publicado en 2002

Dualsteric GPCR targeting: a novel route to binding and signaling pathway selectivity

artículo científico publicado en 2008

Glucocorticoid receptor interactions with glucocorticoids: evaluation by molecular modeling and functional analysis of glucocorticoid receptor mutants

artículo científico publicado en 2003

Human polymerase alpha inhibitors for skin tumors. Part 2. Modeling, synthesis and influence on normal and transformed keratinocytes of new thymidine and purine derivatives

artículo científico publicado en 2010

Human topoisomerase I poisoning: docking protoberberines into a structure-based binding site model

artículo científico publicado en 2004

Identification of Glu166 as the general base in the acylation reaction of class A beta-lactamases through QM/MM modeling

artículo científico publicado en 2003

Integrin specificity of the cyclic Arg-Gly-Asp motif and its role in integrin-targeted gene transfer

artículo científico publicado en 2004

Interactions of gallic acid, resveratrol, quercetin and aspirin at the platelet cyclooxygenase-1 level. Functional and modelling studies

artículo científico publicado en 2009

Kappa-opioid receptor model in a phospholipid bilayer: molecular dynamics simulation

artículo científico publicado en 2002

Key determinants of nucleotide-activated G protein-coupled P2Y(2) receptor function revealed by chemical and pharmacological experiments, mutagenesis and homology modeling

artículo científico publicado en 2009

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

artículo científico publicado en 2005

Metalloporphyrins inactivate caspase-3 and -8.

artículo científico publicado en 2005

Molecular design of two sterol 14alpha-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole

artículo científico publicado en 2005

Molecular dynamics simulations of bovine rhodopsin: influence of protonation states and different membrane-mimicking environments

artículo científico publicado en 2005

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase

artículo científico publicado en 2005

Molecular modeling and QSAR studies on K(ATP) channel openers of the benzopyran type

artículo científico publicado en 2002

Molecular modelling studies of new potential human DNA polymerase α inhibitors

artículo científico publicado en 2010

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

artículo científico publicado en 2003

N-(omega-(4-(2-methoxyphenyl)piperazin-1-yl)alkyl)carboxamides as dopamine D2 and D3 receptor ligands

artículo científico publicado en 2003

Pharmacophore definition and three-dimensional quantitative structure-activity relationship study on structurally diverse prostacyclin receptor agonists

artículo científico publicado en 2002

Lista de obras de

A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors

A model of the human M2 muscarinic acetylcholine receptor

Allosteric site on muscarinic acetylcholine receptors: identification of two amino acids in the muscarinic M2 receptor that account entirely for the M2/M5 subtype selectivities of some structurally diverse allosteric ligands in N-methylscopolamine-o

Allosteric small molecules unveil a role of an extracellular E2/transmembrane helix 7 junction for G protein-coupled receptor activation

Alpha-lipoic acid as a directly binding activator of the insulin receptor: protection from hepatocyte apoptosis

An indole-binding site is a major determinant of the ligand specificity of the GABA type A receptor-associated protein GABARAP.

Antitumor effects of guanosine-analog phosphonates identified by molecular modelling

Comparison of a 3D-model of the classical alpha-scorpion toxin V from Leiurus quinquestriatus quinquestriatus with other scorpion toxins.

Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans

Different environments for a realistic simulation of GPCRs-application to the M2 muscarinic receptor.

Distant collaboration in drug discovery: the LINK3D project

Dualsteric GPCR targeting: a novel route to binding and signaling pathway selectivity

Glucocorticoid receptor interactions with glucocorticoids: evaluation by molecular modeling and functional analysis of glucocorticoid receptor mutants

Human polymerase alpha inhibitors for skin tumors. Part 2. Modeling, synthesis and influence on normal and transformed keratinocytes of new thymidine and purine derivatives

Human topoisomerase I poisoning: docking protoberberines into a structure-based binding site model

Identification of Glu166 as the general base in the acylation reaction of class A beta-lactamases through QM/MM modeling

Integrin specificity of the cyclic Arg-Gly-Asp motif and its role in integrin-targeted gene transfer

Interactions of gallic acid, resveratrol, quercetin and aspirin at the platelet cyclooxygenase-1 level. Functional and modelling studies

Kappa-opioid receptor model in a phospholipid bilayer: molecular dynamics simulation

Key determinants of nucleotide-activated G protein-coupled P2Y(2) receptor function revealed by chemical and pharmacological experiments, mutagenesis and homology modeling

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

Metalloporphyrins inactivate caspase-3 and -8.

Molecular design of two sterol 14alpha-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole

Molecular dynamics simulations of bovine rhodopsin: influence of protonation states and different membrane-mimicking environments

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase

Molecular modeling and QSAR studies on K(ATP) channel openers of the benzopyran type

Molecular modelling studies of new potential human DNA polymerase α inhibitors

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

N-(omega-(4-(2-methoxyphenyl)piperazin-1-yl)alkyl)carboxamides as dopamine D2 and D3 receptor ligands

Pharmacophore definition and three-dimensional quantitative structure-activity relationship study on structurally diverse prostacyclin receptor agonists