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A spatially resolved elemental nanodomain organization within acidocalcisomes in Trypanosoma cruzi

Proceedings of the National Academy of Sciences - PNAS, 2023-04, Vol.120 (16), p.e2300942120-e2300942120

2023

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Improving Blind Docking in DOCK6 through an Automated Preliminary Fragment Probing Strategy

Molecules (Basel, Switzerland), 2021-02, Vol.26 (5), p.1224

2021

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Genetic diversity of the melanocortin-1 receptor in an admixed population of Rio de Janeiro: Structural and functional impacts of Cys35Tyr variant

PloS one, 2022-04, Vol.17 (4), p.e0267286-e0267286

2022

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Anti-prion activity of a panel of aromatic chemical compounds: in vitro and in silico approaches

PloS one, 2014-01, Vol.9 (1), p.e84531

2014

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The structural dynamics of the flavivirus fusion peptide-membrane interaction

PloS one, 2012-10, Vol.7 (10), p.e47596-e47596

2012

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The Role of Nonbonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces

The journal of physical chemistry. B, 2010-01, Vol.114 (1), p.531-540

2010

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Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding

The journal of physical chemistry. B, 2011-12, Vol.115 (51), p.15389-15398

2011

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Enzymatic and structural properties of human glutamine:fructose-6-phosphate amidotransferase 2 (hGFAT2)

The Journal of biological chemistry, 2021-01, Vol.296, p.100180-100180, Article 100180

2021

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Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

Data in brief, 2016-09, Vol.8, p.1144-1150

2016

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A novel receptor for platelet‐activating factor and lysophosphatidylcholine in Trypanosoma cruzi

Molecular microbiology, 2021-09, Vol.116 (3), p.890-908

2021

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Unraveling HIV protease flaps dynamics by Constant pH Molecular Dynamics simulations

Journal of structural biology, 2016-08, Vol.195 (2), p.216-226

2016

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Identification of (4-(9H-fluoren-9-yl) piperazin-1-yl) methanone derivatives as falcipain 2 inhibitors active against Plasmodium falciparum cultures

Biochimica et biophysica acta. General subjects, 2018-12, Vol.1862 (12), p.2911-2923

2018

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Computational Perspectives into Plasmepsins Structure-Function Relationship: Implications to Inhibitors Design

Journal of Tropical Medicine, 2011-01, Vol.2011, p.657483-15

2011

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Hybrid QM/MM Molecular Dynamics Study of Benzocaine in a Membrane Environment: How Does a Quantum Mechanical Treatment of Both Anesthetic and Lipids Affect Their Interaction

Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2197-2203

2012

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Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase

Computational biology and chemistry, 2020-08, Vol.87, p.107293-107293, Article 107293

2020

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Molecular dynamics simulations applied to the study of subtypes of HIV-1 protease common to Brazil, Africa, and Asia

Cell biochemistry and biophysics, 2006-01, Vol.44 (3), p.395-404

2006

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Allosteric regulation of the Plasmodium falciparum cysteine protease falcipain-2 by heme

Archives of biochemistry and biophysics, 2015-05, Vol.573, p.92-99

2015

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Free Energy Profiles along Consensus Normal Modes Provide Insight into HIV-1 Protease Flap Opening

Journal of chemical theory and computation, 2011-08, Vol.7 (8), p.2348-2352

2011

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Impact of M36I polymorphism on the interaction of HIV-1 protease with its substrates: insights from molecular dynamics

BMC genomics, 2014, Vol.15 Suppl 7 (S7), p.S5-S5, Article S5

2014

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How does heparin prevent the pH inactivation of cathepsin B? Allosteric mechanism elucidated by docking and molecular dynamics

BMC genomics, 2010-12, Vol.11 Suppl 5 (S5), p.S5-S5, Article S5

2010

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Conformational Changes in Human Hsp70 Induced by High Hydrostatic Pressure Produce Oligomers with ATPase Activity but without Chaperone Activity

Biochemistry (Easton), 2014-05, Vol.53 (18), p.2884-2889

2014

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New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes

Journal of computational chemistry, 2010-11, Vol.31 (15), p.2723-2734

2010

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Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 2008-11, Vol.73 (2), p.440-457

2008

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GSAFold: A new application of GSA to protein structure prediction

Proteins, structure, function, and bioinformatics, 2012-08, Vol.80 (9), p.2305-2310

2012

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Generalized simulated annealing applied to protein folding studies

Journal of computational chemistry, 2006-08, Vol.27 (11), p.1142-1155

2006

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A spatially resolved elemental nanodomain organization within acidocalcisomes in Trypanosoma cruzi

Improving Blind Docking in DOCK6 through an Automated Preliminary Fragment Probing Strategy

Genetic diversity of the melanocortin-1 receptor in an admixed population of Rio de Janeiro: Structural and functional impacts of Cys35Tyr variant

Anti-prion activity of a panel of aromatic chemical compounds: in vitro and in silico approaches

The structural dynamics of the flavivirus fusion peptide-membrane interaction

The Role of Nonbonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces

Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding

Enzymatic and structural properties of human glutamine:fructose-6-phosphate amidotransferase 2 (hGFAT2)

Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

A novel receptor for platelet‐activating factor and lysophosphatidylcholine in Trypanosoma cruzi

Unraveling HIV protease flaps dynamics by Constant pH Molecular Dynamics simulations

Identification of (4-(9H-fluoren-9-yl) piperazin-1-yl) methanone derivatives as falcipain 2 inhibitors active against Plasmodium falciparum cultures

Computational Perspectives into Plasmepsins Structure-Function Relationship: Implications to Inhibitors Design

Hybrid QM/MM Molecular Dynamics Study of Benzocaine in a Membrane Environment: How Does a Quantum Mechanical Treatment of Both Anesthetic and Lipids Affect Their Interaction

Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase

Molecular dynamics simulations applied to the study of subtypes of HIV-1 protease common to Brazil, Africa, and Asia

Allosteric regulation of the Plasmodium falciparum cysteine protease falcipain-2 by heme

Free Energy Profiles along Consensus Normal Modes Provide Insight into HIV-1 Protease Flap Opening

Impact of M36I polymorphism on the interaction of HIV-1 protease with its substrates: insights from molecular dynamics

How does heparin prevent the pH inactivation of cathepsin B? Allosteric mechanism elucidated by docking and molecular dynamics

Conformational Changes in Human Hsp70 Induced by High Hydrostatic Pressure Produce Oligomers with ATPase Activity but without Chaperone Activity

New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes

Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations

GSAFold: A new application of GSA to protein structure prediction

Generalized simulated annealing applied to protein folding studies

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