Bruno Araujo Cautiero Horta
Instituição:
Universidade Federal do Rio de Janeiro
Centro:
Centro de Ciências Matemáticas e da Natureza
Unidade:
Instituto de Química
Departamento:
Departamento de Química Orgânica/IQ
Formação:
-
Ecole Polytechnique Fédérale de Lausanne
| Pós-Doutorado | 2011 - 2012
-
Swiss Federal Institute of Technology Zurich
| Pós-Doutorado | 2008 - 2011
-
Universidade Federal do Rio de Janeiro
Química | Doutorado | 2004 - 2008
-
Universidade Federal de Juiz de Fora
Química | Graduação | 2000 - 2003
Laboratórios:
Nuvens de Palavras:
Artigos:
(98.51% artigos com DOI)
| Titulo | DOI | Ano |
|---|---|---|
| gmak : A Parameter-Space Mapping Strategy for Force-Field Calibration | 10.1021/acs.jctc.2c00955 | 2023 |
| Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes? 2. A systematic study considering different chain lengths | 10.1016/j.molliq.2022.118829 | 2022 |
| Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The |
10.1002/jcc.26819 | 2022 |
| Computer Modeling Explains the Structural Reasons for the Difference in Reactivity of Amine Transaminases Regarding Prochiral Methylketones | 10.3390/ijms23020777 | 2022 |
| Lanthanide(III)-oxamato complexes containing Nd 3+ and Ho 3+ : crystal structures, magnetic properties, and ab initio calculations | 10.1039/d2ce00867j | 2022 |
| Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set | 10.1021/acs.jctc.2c00524 | 2022 |
| Revisiting the birth of NaCl crystals using molecular dynamics simulation | 10.1016/j.jmgm.2022.108202 | 2022 |
| Effects of paraffin, fatty acid and long alkyl chain phenol on the solidification of n-hexadecane under harsh subcooling condition: A molecular dynamics simulation study | 10.1016/j.fuel.2020.119029 | 2021 |
| Targeting Nsp9 as an anti-SARS-CoV-2 strategy | 10.1039/d0nj04909c | 2021 |
| Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field | 10.1021/acs.jcim.0c00960 | 2021 |
| Experimental and theoretical studies of isonitrosoacetanilides derivatives as corrosion inhibitors for mild steel in 1 mol L−1 HCl | 10.1016/j.molstruc.2021.131256 | 2021 |
| pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules | 10.1021/acs.jcim.0c01438 | 2021 |
| Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields | 10.1016/j.supflu.2019.104639 | 2020 |
| Predicting the Miscibility and Rigidity of Poly(lactic- -glycolic acid)/Polyethylene Glycol Blends via Molecular Dynamics Simulations | 10.1021/acs.macromol.0c00110 | 2020 |
| Dinuclear copper( |
10.1039/c9nj05584c | 2020 |
| Effects of additives on oil displacement in nanocapillaries: A mesoscale simulation study | 10.1016/j.molliq.2020.112953 | 2020 |
| On the development of a nucleophilic methylthiolation methodology | 10.1039/d0ob01149e | 2020 |
| Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes? | 10.1007/s00894-020-04548-5 | 2020 |
| Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies | 10.1021/acs.jctc.0c00688 | 2020 |
| Emission redshift in DCM2-doped caused by nonlinear Stark shifts and Förster-mediated exciton diffusion | 10.1103/physrevb.102.235401 | 2020 |
| Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes | 10.1021/acs.jctc.0c00683 | 2020 |
| On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues | 10.1002/cphc.202000968 | 2020 |
| Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force Field | 10.1021/acs.jctc.8b00425 | 2019 |
| Molecular dynamics simulations of PAMAM and PPI dendrimers using the GROMOS-compatible 2016H66 forcefield. | 10.1021/acs.jcim.8b00911 | 2019 |
| gem -Dichlorocyclopropanation of Dicarbonyl Derivatives | 10.1002/chem.201904149 | 2019 |
| Unimodal optimization using a genetic-programming-based method with periodic boundary conditions | 10.1007/s10710-019-09373-1 | 2019 |
| New Polymorph Form of Dexamethasone Acetate | 10.1016/j.xphs.2017.10.001 | 2018 |
| Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound | 10.1016/j.apcata.2018.06.003 | 2018 |
| Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations. | 10.1039/c8cp02455c | 2018 |
| Continuous-flow Synthesis of (R)-Propylene Carbonate: An Important Intermediate in the Synthesis of Tenofovir | 10.1002/ejoc.201800345 | 2018 |
| The flavivirus capsid protein: Structure, function and perspectives towards drug design | 10.1016/j.virusres.2016.10.005 | 2017 |
| Insights into CC chemokine ligand 2 - chemokine receptor 2 molecular recognition: a step forward towards anti-chemotactic agents | 10.1021/acs.biochem.7b00129 | 2017 |
| New insights into flavivirus biology: the influence of pH over interactions between prM and E proteins | 10.1007/s10822-017-0076-8 | 2017 |
| Simulating bilayers of nonionic surfactants with the GROMOS-compatible 2016H66 force field | 10.1021/acs.langmuir.7b01348 | 2017 |
| Methylsulfenylation of Electrophilic Carbon Atoms: Reaction Development, Scope, and Mechanism | 10.1002/ejoc.201601613 | 2017 |
| Langmuir films and mechanical properties of polyethyleneglycol fatty acid esters at the air-water interface | 10.1016/j.colsurfa.2016.03.032 | 2016 |
| A GROMOS-compatible force field for small organic molecules in the condensed phase: The 2016H66 parameter set. | 10.1021/acs.jctc.6b00187 | 2016 |
| The mechanism by which P250L mutation impairs flavivirus-NS1 dimerization: an investigation based on molecular dynamics simulations | 10.1007/s00249-016-1147-9 | 2016 |
| Long-timescale motions in glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulation | 10.1016/j.jmgm.2014.10.016 | 2015 |
| Chiral Chlorohydrins from the Biocatalyzed Reduction of Chloroketones: Chiral Building Blocks for Antiretroviral Drugs | 10.1002/cctc.201403023 | 2015 |
| Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer | 10.1016/j.jmgm.2015.05.012 | 2015 |
| Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle | 10.1021/ja411303v | 2014 |
| Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations | 10.1007/s00249-014-0982-9 | 2014 |
| Phase-transition properties of glycerol-monopalmitate lipid bilayers investigated by molecular dynamics simulation: influence of the system size and force-field parameters | 10.1080/08927022.2012.755526 | 2013 |
| MDWiZ: A Platform for the Automated Translation of Molecular Dynamics Simulations | 10.1016/j.jmgm.2013.12.006 | 2013 |
| New functionalities in the GROMOS biomolecular simulation software | 10.1002/jcc.21954 | 2012 |
| Temperature Dependence of the Dielectric Permittivity of Acetic Acid, Propionic Acid and Their Methyl Esters: A Molecular Dynamics Simulation Study | 10.1002/cphc.201100949 | 2012 |
| The role of helices 5 and 6 on the human β 1 -adrenoceptor activation mechanism | 10.1080/08927022.2011.616501 | 2012 |
| A GROMOS Parameter Set for Vicinal Diether Functions: Properties of Polyethyleneoxide and Polyethyleneglycol | 10.1021/ct300245h | 2012 |
| Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol | 10.1002/jcc.23021 | 2012 |
| Structural and dynamic effects of changing the pattern of disulfide bonds in the vascular endothelial growth factor | 10.5935/1984-6835.20110005 | 2011 |
| New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters | 10.1021/ct1006407 | 2011 |
| Enantiomeric Segregation in the Gel Phase of Lipid Bilayers | 10.1021/ja202479u | 2011 |
| Dynamical behaviour of the human ß -adrenoceptor under agonist binding | 10.1080/08927022.2011.572167 | 2011 |
| GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories | 10.1021/ct2003622 | 2011 |
| Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: A comparative molecular dynamics study | 10.1016/j.jmgm.2010.09.013 | 2010 |
| Simulating the Transition between Gel and Liquid-Crystal Phases of Lipid Bilayers: Dependence of the Transition Temperature on the Hydration Level | 10.1021/ct100200w | 2010 |
| Quantitative structure-activity relationships of antioxidant phenolic compounds | 2010 | |
| Investigating the differential activation of vascular endothelial growth factor (VEGF) receptors | 10.1016/j.jmgm.2009.08.007 | 2009 |
| Proteínas quinases: características estruturais e inibidores químicos | 10.1590/s0100-40422009000200032 | 2009 |
| Correction of -Dynamical behavior of the vascular endothelial growth factor: Biological implications- | 10.1002/prot.21716 | 2008 |
| On the structure, interactions, and dynamics of bound VEGF | 10.1016/j.jmgm.2007.10.001 | 2008 |
| MKTOP: a program for automatic construction of molecular topologies | 10.1590/s0103-50532008000700031 | 2008 |
| Deamination process in the formation of a copper(II) complex with glutamic acid and a new ligand derived from guanidinoacetic acid: Synthesis, characterization, and molecular modeling studies | 10.1016/j.poly.2008.04.024 | 2008 |
| Dynamical behavior of the vascular endothelial growth factor: Biological implications | 10.1002/prot.21306 | 2007 |
| Engineered Monomeric Human Histidine Triad Nucleotide-binding Protein 1 Hydrolyzes Fluorogenic Acyl-adenylate and Lysyl-tRNA Synthetase-generated Lysyl-adenylate | 10.1074/jbc.m606972200 | 2007 |
| The Isobutylene-Isobutane Alkylation Process in Liquid HF Revisited | 10.1021/jp051567a | 2005 |
Eventos:
(8.00% eventos com DOI)
| Titulo | DOI | Ano |
|---|---|---|
| Multi-Modal Optimization by Multi-Gene Genetic Programming | 10.1109/cec.2018.8477715 | 2018 |
| Feature importance calculation and protein quality assessment on the decoy discrimination problem | 10.1109/ijcnn.2017.7965862 | 2017 |
| Association of the anti-tuberculosis drug rifampicin with PAMAM dendrimer: a molecular dynamics simulation study | 2014 | |
| Enantio- and diastereo-segregation in the gel phase of lipid bilayers investigated by molecular dynamics simulations | 2013 | |
| Test and extension of the GROMOS 53A6OXY force field | 2010 | |
| Development of the new GROMOS 53A6OXY force field and application to the simulation of biodiesel models | 2010 | |
| Development of new interaction parameters for the simulation of oxygen-containing compounds | 2009 | |
| VEGF BINDING: A DYNAMICALLY DRIVEN PROCESS? | 2007 | |
| Molecular Dynamics Simulations of Bound VEGF | 2007 | |
| Isobutylene-isobutane alkylation process in liquid HF revisited (oral contribution) | 2006 | |
| The Dynamical Behavior of Angiogenic Signaling Proteins (selected for oral contribution) | 2006 | |
| The Role of the Cystine Knot on the Dynamics of VEGF | 2006 | |
| Quantitative Structure-Antioxidant Activity Relationships of Phenolic Compounds | 2006 | |
| Investigação do Mecanismo de Alquilação Isobutileno-Isobutano Catalisada por HF | 2005 | |
| Estudo Teórico da Bioativação do CB 1954 pela Nitrorredutase de Escherichia coli: Abordagem Termodinâmica, Estrutural e Eletrônica. | 2005 | |
| Estudo via dinâmica molecular do fator de crescimento endotelial (VEGF): um alvo molecular na inibição da angiogênese. | 2005 | |
| Molecular Dynamics Simulation and AIM Theory Study on the Interactions of CB 1954 with the Nitroreductase Enzyme of the Bacteria Escherichia coli | 2005 | |
| Theoretical Investigation on the Hydride Transfer Between Primary, Secondary and Tertiary Hydrocarbons | 2005 | |
| Molecular Dynamics Simulation of the Vascular Endothelial Growth Factor (VEGF) and Study of interactions with Inhibitors | 2005 | |
| Abordagem por Orbitais Moleculares da Redução Enzimática do CB 1954: Uma Pródroga no Tratamento de Tumores Sólidos | 2004 | |
| Hydrolysis Process of Propylenic Cisplatin Analogues: An ab initio Study | 2003 | |
| Estudo Teórico dos Processos de Hidrólise de Análogos da CIsplatina Com Propriedades Biológicas Promissoras | 2003 | |
| Estudo ab initio de Análogos da Cisplatina: Uma Análise Cinética do Mecanismo da Reação de Hidrólise | 2003 | |
| Estrutura e Propriedades Moleculares de Compostos Azo-Nitroaromáticos | 2002 | |
| Estudo ab inito da hidrólise da cis-dicloropropilenodiaminoplatina (II): Uma análise cinética do mecanismo de ação | 2002 |