Lista de obras -

A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents

artículo científico publicado en 2016

A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis.

artículo científico publicado en 2015

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

artículo científico publicado en 2008

A theoretical study of phenolic compounds with antioxidant properties

artículo científico publicado en 2006

Analysis of the structure of calpain-10 and its interaction with the protease inhibitor SNJ-1715.

artículo científico publicado en 2013

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism

scientific article published on 10 March 2020

Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer

artículo científico publicado en 2015

Catalysis by solvation rather than the desolvation effect: exploring the catalytic efficiency of SAM-dependent chlorinase

artículo científico publicado en 2017

Combined kinetic studies and computational analysis on kojic acid analogous as tyrosinase inhibitors.

artículo científico publicado en 2014

Computational Investigation of Bisphosphate Inhibitors of 3-Deoxy-d-manno-octulosonate 8-phosphate Synthase

scientific article published on 27 June 2019

Computational analyses of interactions between ALK-5 and bioactive ligands: insights for the design of potential anticancer agents.

artículo científico publicado en 2017

Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study

artículo científico publicado en 2011

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

scientific article published on 18 September 2012

Computational study of conformational changes in human 3-hydroxy-3-methylglutaryl coenzyme reductase induced by substrate binding

artículo científico publicado en 2019

Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

artículo científico publicado en 2013

Computed insight into a peptide inhibitor preventing the induced fit mechanism of MurA enzyme from Pseudomonas aeruginosa

artículo científico publicado en 2016

Crystal structure of Leishmania mexicana cysteine protease B in complex with a high-affinity azadipeptide nitrile inhibitor

artículo científico publicado en 2020

Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L

artículo científico publicado en 2020

Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions

artículo científico publicado en 2016

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

artículo científico publicado en 2011

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors

artículo científico publicado en 2020

Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors ⬇️

artículo científico publicado en 2020

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles

scientific article published on 01 September 2018

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling

artículo científico publicado en 2020

Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

artículo científico publicado en 2019

Facile Synthesis and Metabolic Incorporation of m-DAP Bioisosteres Into Cell Walls of Live Bacteria

artículo científico publicado en 2020

Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis

artículo científico publicado en 2011

In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity

scientific article published on 14 August 2019

Inhibition of tyrosinase by 4H-chromene analogs: Synthesis, kinetic studies, and computational analysis

artículo científico publicado en 2017

Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization

artículo científico publicado en 2015

Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor

artículo científico publicado en 2012

Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins

artículo científico publicado en 2017

Optimization strategy of single-digit nanomolar cross-class inhibitors of mammalian and protozoa cysteine proteases

artículo científico publicado en 2020

Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

artículo científico publicado en 2015

Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy

scientific article published on 04 November 2019

Protein-ligand interaction study of CpOGA in complex with GlcNAcstatin

artículo científico publicado en 2012

Quantitative exploration of the molecular origin of the activation of GTPase

artículo científico publicado en 2013

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

artículo científico publicado en 2010

Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems.

artículo científico publicado en 2015

Structural analysis of viral infectivity factor of HIV type 1 and its interaction with A3G, EloC and EloB

artículo científico publicado en 2014

Structural and Evolutionary Analyses of Leishmania Alba Proteins

artículo científico

Structural and functional features of enzymes of Mycobacterium tuberculosis peptidoglycan biosynthesis as targets for drug development.

artículo científico publicado en 2015

Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis

artículo científico publicado en 2012

Targeting Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors

artículo científico publicado en 2019

Targeting the cell wall of Mycobacterium tuberculosis: a molecular modeling investigation of the interaction of imipenem and meropenem with L,D-transpeptidase 2.

artículo científico publicado en 2015

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

scientific article published on 01 March 2013

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

artículo científico publicado en 2019

Unraveling the Addition-Elimination Mechanism of EPSP Synthase through Computer Modeling

artículo científico publicado en 2017

Unraveling the conformational dynamics of glycerol 3-phosphate dehydrogenase, a nicotinamide adenine dinucleotide-dependent enzyme of Leishmania mexicana

artículo científico publicado en 2020

Lista de obras de

A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents

A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis.

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

A theoretical study of phenolic compounds with antioxidant properties

Analysis of the structure of calpain-10 and its interaction with the protease inhibitor SNJ-1715.

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism

Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer

Catalysis by solvation rather than the desolvation effect: exploring the catalytic efficiency of SAM-dependent chlorinase

Combined kinetic studies and computational analysis on kojic acid analogous as tyrosinase inhibitors.

Computational Investigation of Bisphosphate Inhibitors of 3-Deoxy-d-manno-octulosonate 8-phosphate Synthase

Computational analyses of interactions between ALK-5 and bioactive ligands: insights for the design of potential anticancer agents.

Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

Computational study of conformational changes in human 3-hydroxy-3-methylglutaryl coenzyme reductase induced by substrate binding

Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

Computed insight into a peptide inhibitor preventing the induced fit mechanism of MurA enzyme from Pseudomonas aeruginosa

Crystal structure of Leishmania mexicana cysteine protease B in complex with a high-affinity azadipeptide nitrile inhibitor

Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L

Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions

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

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors

Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors ⬇️

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling

Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

Facile Synthesis and Metabolic Incorporation of m-DAP Bioisosteres Into Cell Walls of Live Bacteria

Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis

In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity

Inhibition of tyrosinase by 4H-chromene analogs: Synthesis, kinetic studies, and computational analysis

Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization

Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor

Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins

Optimization strategy of single-digit nanomolar cross-class inhibitors of mammalian and protozoa cysteine proteases

Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy

Protein-ligand interaction study of CpOGA in complex with GlcNAcstatin

Quantitative exploration of the molecular origin of the activation of GTPase

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

Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems.

Structural analysis of viral infectivity factor of HIV type 1 and its interaction with A3G, EloC and EloB

Structural and Evolutionary Analyses of Leishmania Alba Proteins

Structural and functional features of enzymes of Mycobacterium tuberculosis peptidoglycan biosynthesis as targets for drug development.

Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis

Targeting Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors

Targeting the cell wall of Mycobacterium tuberculosis: a molecular modeling investigation of the interaction of imipenem and meropenem with L,D-transpeptidase 2.

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

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

Unraveling the Addition-Elimination Mechanism of EPSP Synthase through Computer Modeling

Unraveling the conformational dynamics of glycerol 3-phosphate dehydrogenase, a nicotinamide adenine dinucleotide-dependent enzyme of Leishmania mexicana