Ricardo Bicca de Alencastro

ORCID:

não disponível no Lattes


Formação:

  • Université de Montreal

    | Pós-Doutorado | 1985 - 1985

  • Université de Montreal

    | Pós-Doutorado | 1981 - 1981

  • Stanford University

    | Pós-Doutorado | 1973 - 1973

  • Université de Montreal

    Fisico Química | Doutorado | 1970 - 1972

  • Universidade Federal do Rio de Janeiro

    Química | Mestrado | 1966 - 1969

  • Universidade Federal do Rio de Janeiro

    Química Industrial | Graduação | 1962 - 1965
Laboratórios:
Nuvens de Palavras:
Artigos:

(46.27% artigos com DOI)

Titulo DOI Ano
The flavivirus capsid protein: Structure, function and perspectives towards drug design 10.1016/j.virusres.2016.10.005 2017
Combined DFT and experimental study of the dispersion and interaction of copper species in Ni-CeO 2 nanosized solid solutions 10.1039/c5ra23139f 2016
Periodic DFT Study on the Adsorption and Catalytic Desulfurization of Thiophene over VC(001) and VN(001) via Hydrogenation and Direct Pathways 10.1021/acs.jpcc.5b10993 2016
6-Aminopenicillanic acid revisited: A combined solid state NMR and in silico refinement 10.1016/j.cplett.2016.08.030 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
Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox 10.1016/j.ejmech.2014.09.099 2015
Hologram QSAR Models of a Series of 6-Arylquinazolin-4-Amine Inhibitors of a New Alzheimer’s Disease Target: Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase-1A Enzyme 10.3390/ijms16035235 2015
Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer 10.1016/j.jmgm.2015.05.012 2015
Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs 10.1002/jps.24641 2015
Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors 10.3390/ijms161023695 2015
Dynamical study, hydrogen bond analysis, and constant pH simulations of the beta carbonic anhydrase of Methanobacterium thermoautotrophicum 10.1080/07391102.2015.1025100 2015
Adsorption and Desulfurization Reaction Mechanism of Thiophene and its Hydrogenated Derivatives over NbC(001) and NbN(001): An ab-initio DFT Study 10.1039/c4cy00306c 2014
Docking of anti-HIV-1 oxoquinoline-acylhydrazone derivatives as potential HSV-1 DNA polymerase inhibitors 10.1016/j.molstruc.2014.05.081 2014
17O MAS NMR and first principles calculations of ZrO2 polymorphs 10.1016/j.cplett.2012.10.060 2013
Mixed Monte Carlo/Molecular Dynamics simulations of the prion protein 10.1016/j.jmgm.2013.02.007 2013
A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route 10.1021/jp410885u 2013
Mixed monte carlo/molecular dynamics simulations in explicit solvent 10.1002/jcc.22925 2012
The role of helices 5 and 6 on the human β 1 -adrenoceptor activation mechanism 10.1080/08927022.2011.616501 2012
Bases Moleculares da Ação anti-inflamatória dos Ácidos Oleanólico e Ursólico Sobre as Isoformas da Ciclo-oxigenase por Docking e Dinâmica Molecular 2012
Application of 4D-QSAR Studies to a Series of Raloxifene Analogs and Design of Potential Selective Estrogen Receptor Modulators 10.3390/molecules17067415 2012
Residue-Ligand Interaction Energy (ReLIE) on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors 10.3390/molecules17077666 2012
A versatile low temperature solid-state synthesis of vanadium nitride (VN) via guanidinium-route : experimental and theoretical studies from the key-intermediate to the final product 10.1039/c2dt31614e 2012
CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase 10.1007/s00894-012-1399-y 2012
Receptor-dependent (RD) 3D-QSAR Approach of a Series of Benzylpipeiride Inhibitors of Human Cholinesterase (HUAChE) 10.1016/j.ejmech.2010.10.009 2011
Conformational Analysis of a Quinolonic Ribonuclease with anti-HSV-1 Activity 10.1016/j.molstruc.2010.01.044 2011
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimerâ s disease 10.1007/s00894-010-0841-2 2011
Kinetic resolution of (±)-1,2-O-isopropylidene-3,6-di-O-benzyl-myo-inositol by lipases: An experimental and theoretical study on the reaction of a key precursor of chiral inositols 10.1016/j.molcatb.2011.02.001 2011
Molecular modeling studies of 1,4-dihydro-4-oxoquinoline ribonucleosides with anti-HSV-1 activity 10.1016/j.molstruc.2011.09.063 2011
Interação de campos elétricos de alta intensidade com membranas biológicas: eletroporação e eletrodeformação 2011
Efeito estrutural e edinâmico da alteração do padrão de ligações dissulfeto do fator de crescimento vascuar endotelial 2011
Nomenclatura em Química 2011
Sobre a Nomenclatura de Carboidratos 2011
Solvent Effects in Spectrocopy and Reactivity of Molecular Liquids: Contributions from Sylvio Canuto 10.1002/qua.22713 2010
Quantitative structure-activity relationships of antioxidant phenolic compounds 2010
Efficient kinetic resolution of (±)-1,2-O-isopropylidene-3,6-di-O-benzyl-myo-inositol with the lipase B of Candida antarctica 10.1016/j.tetasy.2010.12.006 2010
Proteínas quinases: características estruturais e inibidores químicos 2009
The Receptor-Dependent QSAR Paradigm: An Overview of the Current State of the Art 2009
3D-QSAR CoMFA/CoMSIA models on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes 10.1016/j.ejmech.2009.05.016j 2009
Investigating the differential activation of vascular endothelial growth factor (VEGF) receptors 10.1016/j.jmgm.2009.08.007 2009
Molecular docking of a series of peptidomimetics in the trypanothione binding site of T. cruzi Trypanothione Reductase 10.1016/j.jmgm.2009.08.011 2009
Sistema VEGF, um alvo multi-terapêutico 2009
Solid-state 13C-NMR and molecular modeling studies of acetyl aleuritolic acid obtained from Croton cajucara Benth 10.1016/j.molstruc.2007.10.018 2008
On the structure, interactions, and dynamics of bound VEGF 10.1016/j.jmgm.2007.10.001 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
MKTOP: A Program for Automatic Construction of Molecular Topologies 2008
Ambiente Virtual: ainda uma proposta para o ensino 2008
3D-QSAR CoMFA of a Series of DABO Derivatives as HIV-1 Reverse Transcriptase Non-Nucleoside Inhibitors 10.1021/ci8001217 2008
Human Cytomegalovirus Protease: Why is the Dimer Required for Catalytic Activity? 10.1021/ct600175x 2007
Dynamical Behavior of the Vascular Endothelial Growth Factor:Biological Implications 10.1002/prot.21306 2007
Differential Complexation between Zn2+ and Cd2+ with Fulvic Acid: A Computational Chemistry Study 10.1007/s11270-007-9364-6 2007
Engineered Monomeric Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Hydrolizes Fluorogenic Acyl-Adenylate and LysRS Generated Lysyl-Adenylate 10.1074/jbc.m606972200 2007
Docking simulations and QM/MM studies between isoniazid prodrug, catalase-peroxidase (KarG) and S315T mutant from Mycobacterium tuberculosis 10.1080/17486700701374292 2007
Correction of Dinamical behavior of the vascular endothelial growth factor: Biological implications 10.1002/prot.21716 2007
The Na+ Binding Channel of Human Coagulation Proteases: Novel Insights on the Structure and Allosteric Modulation Revealed by Molecular Surface Analysis 10.1016/j.bpc.2005.10.001 2006
Free Energy Force field Three-dimensional Quantitative Structure-activity Relationship Analysis of a Set of p38-Mitogen Activated Protein Kinase Inhibitors 10.1007/s00894-006-0106-2 2006
Façamos Químicos - A Certidão de Nascimento dos Cursos de Química de Nível Superior do Brasil 2006
Molecular Dynamics Simulations of a Nucleoside Analoge of 1,4-Dihydro-4-oxoquinoline-3-carboxylic Acid Synthesized as a Potential Antiviral Agent: Conformational Studies in Vacuum and in Water 10.1016/j.theochem.2006.08.047 2006
Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease 2006
Evaluation of PM3 Calculations Applied to Organotin Compounds. Crystal Structure of [Ph2SnCl2(1,10-phenanthroline-5,6-dione].2Me2CO 10.1002/aoc.823 2005
Pseudo-peptides Derived from Isomannide as Potential Inhibitors of Serine Proteases 10.1007/s00726-004-0146-9 2005
A Molecular Dynamics Study on Liquid 1-Octanol. Part 3. Evaluating Octanol/Water Partition Coefficients of Novel TRombin Inhibitors via Free-Energy Perturbations 10.1002/qua.20485 2005
The Search for New DHFR Inhibitors: a Review of Patents, January 2001 - February 2005 10.1517/13543776.15.8.967 2005
4D-QSAR Models of HOE/BAY-793 Analogues as HIV-1 Protease Inhibitors 10.1002/qsar.200430893 2005
Biochemical and Molecular Modeling Analysis of the Ability of Two p-Aminobenzamidine Based Sorbents to Selectively Purify Serine Proteases (Fibrinogenases) from Snake Venoms 10.1016/j.jchromb.2005.04.018 2005
Construction of 4D-QSAR Models for use in the Design of Novel p38-MAPK Inhibitors 10.1007/s10822-005-7927-4 2005
Computational NMR Spectroscopy of Transition-Metal/Nitroimidazole Complexes: Theoretical Investigation of Potential Radiosensitizers 10.1002/hlca.200590210 2005
Theoretical Study of Adiabatic and Vertical Electron Affinity of radiosensitizers in Solution Part 2. Analogues of Tirapazamine 10.1142/s0219633604000866 2004
LIV-3D-QSAR Models for PGI2 Receptor Ligands Using Multiple Conformations 10.1016/j.ejmech.2004.02.004 2004
On the Application of Simple Explicit Water Models to the Simulations of Biomolecules 2004
A Density Functional Study on the Complexation of Ethambutol with Divalent Cations 10.1016/j.theochem.2004.02.006 2004
LIV-3D-QSAR Model for Estrogen Receptor Ligands 10.1007/s00894-004-0198-5 2004
Interactions of 5-Deazapteridine Derivatives with Mycobacterium tuberculosis and with Human Dihydrofolate Reductases 2004
Solvent Effects on 13C and 15N Shielding Tensors of Nitroimidazoles in the Condensed Phase: a Sequential Molecular Dynamics/Quantum Mechanics Study 10.1088/0953-8984/16/34/015 2004
N-t-Boc-amino Acid Esters of Isomannide. Potential Inhibitors of Serine Proteases 10.1007/s00726-004-0121-5 2004
Theoretical Evaluation of Adiabatic and Vertical Electron Affinity of some Radiosensitizers in Solution using FEP, ab initio and DFT Methods 10.1016/j.bpc.2004.03.002 2004
Potential of Mean Force Calculations on an L-Type Calcium Channel Model 2003
Modelagem de Proteínas por Homologia 2003
Investigation of the Induced Fit Mechanism and Catalytic activity of the Human cytomegalovirus Protease Homodimer via Molecular Dynamics Simulations 10.1002/prot.10403 2003
Synthetic and Theoretical Studies on the Reduction of Electron Withdrawing Group Conjugated Olefins Using the Hantzsch 1,4-Dihydropyridine Ester 10.1021/jo034921e 2003
A Molecular Dynamics Study of an L-Type Calcium Channel Model 2002
Thermodynamic Analysis of Thrombin Inhibition by Benzamidine and p-Methylbenzamidine via Free-energy Peturbations: Inspection of Intraperturbed-Group Contributions Using the Finite Difference Thermodynamic (FDTI) Algorithm 2002
A Molecular Dynamics Study on Liquid 1-Octanol. Part 2. The Water Saturated 1-Octanol Solution 2002
Local Intersection Volume: A New Descriptor Applied to Develop a 3D-QSAR Pharmacophore Model for Benzodiazepine Receptor Ligands 2002
Thrombin Inhibition by Novel Benzamidine Derivatives: a Free-energy Perturbation Study 2002
Local Intersection Volume (LIV) Descriptors: 3D-QSAR Models for PGI2 Receptor Ligands 2002
Evaluating the Relative Free Energy of Hydration of New Thrombin Inhibitor Candidates Using the Finite Difference Thermodynamic (FDTI) Method 2001
Semiempirical INDO/S Study on the Solvatochromism of Merocyanin Dyes 2001
Homology Modeling of Wild Type and Pyrimethamine/Cycloguanil-Cross Resistant Mutant Type Plasmodium falciparum Dihydrofolate Reductase. A Model for Antimalarial Chemotherapy Resistance 2001
Wilhelm Michler: Uma Aventura Científica nos Trópicos 2000
A Possible Molecular Mechanism for the Inhibition of Cysteine Proteases by Salicylaldehyde N-Acylhydrazones and Related Compounds 2000
A New Nicotinic Acetylcholine Pseudoreceptor Model: A Theoretical Thermodynamic Analysis of Simultaneous Cation-pi and Hydrogen Bond Interactions 2000
A Molecular Dynamics Study on Liquid 1-Octanol 2000
Proposal of a New PAF Receptor Model by AM1 1999
Toward a Platelet-activating Factor Pseudoreceptor 2. Three-dimensional Semiempirical Models for Agonist and Antagonist Binding 1999
Toward A Platelet-Activating Factor Pseudoreceptor: Semiempirical Modeling Of Cation-Pi And Hydrogen Bond Interactions In Agonist Binding 1998
Four-Dimensional Quantitative Structure-Activity Relationship Analysis Of A Series Of Interphenylene 7-Oxabicycloheptane Oxazole Thromboxane A2 Receptor Antagonists 1998
Theodoro Peckolt: Naturalista e Farmacêutico do Brasil Imperial 1998
Phytochrome Structure: A New Methodological Approach 1998
Phytochrome Structure 2. The Case of Chromopeptides 1998
Theoretical Studies On Local Anesthetics:Procaine, Lidocaine, Tetracaina, Bupivacaine, And Dibucaine - Neutral And Monoprotonated 1997
Modelagem Molecular: Uma Ferramenta Para O Planejamento Racional de Fármacos Em Química Medicinal 1997
On The Modeling Of Some Antiinflammatory And Antithrombotic Drugs By AM1 1997
A Semiempirical Study On Leupeptin, An Inhibitor Of Cysteine Proteases 1997
Molecular Modeling On Platelet Activating Factor (Paf) And New Proposed Paf Antagonists 1996
A Semiempirical Study Of Pyrazole Acylhydrazones As Potential Antimalarial Agents 1996
Semiempirical Calculations On The Mechanism Of Stereoselective NaBH4 Reduction Of 2-Methoxycarbonyl-2-Allyl-Cyclopentanone 1995
Theoretical Studies On Non-Steroidal Anti-Inflammatory Drugs 1995
Design Of New Potential 5-Lipoxygenase Inhibitors And Dual Thromboxane Synthase Inhibitors And Thromboxane A2 Receptor Antagonists By AM1 1995
Molecular Modeling Studies on Drugs Related to the Therapy of Inflammatory and Cardiovascular Diseases 1995
Solvent Effects On The Electronic Spectrum Of Reichardt'S Dye 1994
On The Spectral Properties Of Tryptamine Derivatives 1993
On The Implications Of The Structure Of 3'-Azido-3'-Deoxythimidine And related Compounds To Antiviral Activity 1992
A Possible Mechanism Of Molecular Recognition For The Reverse Transcriptase Of HIV-1 1992
Chemical And Photochemical Oxidation Of 4,4'-Bis(Dimethylamine)Thiobenzophenone 1991
Spectroscopic Studies On The Protonation Of Schiff Bases 1990
The Protonation of a Retynil Schiff Base: A Study By FT-IR Spectroscopy at Low Temperature in Solution. 1989
A Notacao Estereoquimica No Indice de Nomes do Chemical Abstracts (1987). 1989
Solvent And Micellar Effects On The Photoreaction Of 4,4'-Bis(Dimethylamino)Thiobenzophenone: Spectral Studies. 1989
Nomenclatura dos Compostos Organicos - Parte IV- Nomenclatura dos Compostos Organicos Funcionalizados. 1986
Hydrogen Bonding of n-Alcohols of Different Chain Lengths 1985
Propriedades Oticas de Soluções e Estrutura de Solventes 1985
Nomenclatura de Compostos Organicos - Parte III - Atualizacao e Correcao (1983) das Regras de Nomenclatura das Partes A e B das Regras da Iupac de 1957. 1985
Metodos Computacionais No Laboratorio Quimico - Tratamento Estatistico de Indices de Refracao de Misturas Binarias Propanol-Agua e Etanol-Agua. 1985
Nomenclatura dos Compostos Organicos. Parte II. Estereoquimica Fundamental. 1984
Calculos Pelo Metodo Cndo/2 - Energia da Ponte de Hidrogenio Entre Moleculas S-Trans da N-Metil-Formamida. 1983
Importancia da Estrutura do Solvente Na Ciclizacao de 1-Acetil-2-Acetonil-Ciclo-Hexano Em Sistemas Binarios 1982
Nomenclatura de Compostos Organicos 1982
Sistema Para Determinacao Semi-Micro de Densidade A Temperaturas Variaveis. 1981
Perfil da Distribuicao de Elementos Quimicos e de Minerais Ao Longo de Uma Coluna Estratigrafica da Formacao Irati. 1977
A Low Temperature Infrared Study On The Association Of Thiols With Organic Oxygen Bases. 1974
A Low Temperature Infrared Study Of The Association Between Thiols And Pyridine Or Triethylamine 1973
A Low Temperature Infrared Study On The Association Of Thiolic Acids. 1973
A Low Temperature Infrared Study Of The Self Association In Thiols 1972
Xistoquimica I 1968
Eventos:

(0.00% eventos com DOI)

Titulo DOI Ano
Docking automático de peptídeomiméticos como potenciais inibidores de aspartil-proteases secretadas por Candida albicans 2009
Docking manual e automático de derivados de mio-inositol em lipase B de Candida Antártica 2009
Modelagem comparativa e dinâmica molecular dos domínios transmembranares de VEGFR1, VEGFR2 e VEGFR3 2009
Molecular Docking of a Series of Peptide Analogs in the Trypanothione Binding Site of T. Cruzi Reductase 2009
Dynamical Behavior of the Human Beta-1-adrenoreceptor under Agonist and Antagonist Binding 2009
Docking molecular do alcalóide geissospermina na acetilcolinesterase humana: tratamento sintomãtico da doença de Alzheimer 2008
Modelagem molecular de peptideomiméticos como potenciais inibidores de aspartil-proteases secretadas (SAP) por Candida albicans 2008
Modelagem molecular de peptideomiméticos coo potenciais inibidores da NS2B/NS3 serino-protease do virus da dengue-2 2008
Molecular Dynamics Simulation Study of N-alkyl Glycoside Micelles in Aqueosu Systems: Influence of Carbohydrate Headgroup 2008
Structural Basis for Enantioselectivity of Candida antarctica Lipase B (CalB) in the Optical Resollution of 1-Phenyl-Ethanol 2008
On the Synthesis of New aryloxypropanolamines with Putative Dual Activiity: Anti-hypertensive and Antioxidant 2008
Molecular Docking and Dynamics of the Geissospermine Alkaloid into Acetylcholinesterase: Symptomatic Treatment of Alzheimer's Disease 2008
Docking of the Anti-Retroviral Dolabelladienetriol into de Wild-Type and Y181C Mutant of HIV Reverse Transcriptase 2008
Theoretical SAR Based on DFT Descriptors of a Series od Acylhydrazones qith in vitro Inhibitory Activity against T. cruzi 2008
Design and Biological Activity of Potential Peptidomimetic Inhibitors of Secreted Aspartyl Proteases (SAP) from Candida Albicans 2008
Automated Docking of Ibogan Alkaloids to Acetylcholinesterase 2008
VEDF Binding: A Dynamically Driven Process? 2007
Prediction of loop conformation of the HSV-2, HCMV and HHV8 serine proteases 2007
Modelagem Molecular dos Alcalóides Ibogaína, Coronaridina e 18-Metoxicoronaridina como Potenciais Inibidores da Acetilcolinesterase 2007
Molecular Dynamics Simulation of a DABO Analogue: A Non-nucleoside HIV-1 Reverse Transcriptase Inhibitor 2007
Understanding Differential Activation of Angiogenesis Related Proteins 2007
Geracão Automática de Topologias Moleculares 2007
Docking de Ribonucleosídeos com Atividade Anti-HSV-1 2007
Diastereoselective Morita-Baylis-Hillman Reaction Using Acrylates Derived from Levoglucosenone 2007
Modelos de QSAR-4D de inibidores peptdicos de tripanotiona redutasei 2006
Molecular Dynamics Simulation of Peptide Inhibitors of Trypanossoma cruzi Trypanothione Reductase 2006
Understanding the Selectivity Difference Between the HCMV and HSV2 Serine Ptoteases: a Molecular Dynamics Study 2006
Quantitative-Antioxidant Activity Relationships of Phenolic Compounds 2006
The Dynamical Behavior of Angiogenic Signaling Proteins 2006
The Roloe of the Cystine Knot on the Dynamics of VEGF 2006
Receptor Based Three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Studies of a Series of Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors 2006
4D-QSAR Models of a Series of Raloxifene Analogs: A Selective Estrogen Receptor Modulator 2006
Modelos de Complexos de Inclusão de Esteroides em Ciclodextrinas 2006
Modelo de QSAR-3D de uma série de inibidores não-nucleosídeos da transcriptase reversa do HIV-1 2005
Molecular Dynamics Simulation of the Vascular Endothelial Growth Factor (VEGF) and Study of the Interactions with Peptide Inhibitors 2005
Theoretical Investigation on the Hydride Transfer Between Primary, secondary and Tertiary Hydrocarbons 2005
Molecular Dynamics Simulation and AIM Theory study on the Interactions of CB 1954 and the Nitroreductase enzyme of the Bacteria Escherichia coli 2005
Estudo dos Modos de Interação de Moléculas análogas da Vinilssulfonamida no Sítio Ativo da Cruzaína por meio de Técnicas de Ancoramento Moleculari 2005
Estudo via dinâmica molecular do fator de crescimento vascular endotelial (VEGF): um alvo molecular na inibição da angiogênese 2005
Estudo teórico da bioativação do CB1954 pela nitrorredutase de Escherichia coli: abordagem termodinâmica, estrutural e eletrônica 2005
Parabutoxina 1 e os canais de potãssio ativados por potencial Kv1.1, Kv1.2 e Kv1.3: Uma interação sem a diade funcional? 2005
Um estudo via QM/MM da atividade catalítica da serina protease do citomegalovirus humano 2005
Theoretical Investigation of the Hydride Transfer Between Primary, Secondary and Tertiary Hydrocarbons 2005
Molecular Dynamics Simulation and AIM Theory Study on the Interactions of CB 1954 and the Nitroreductase Enzyme of the Bacteria Escherichia coli 2005
Molecular Modeling Study of New Protease Inhibitor Prototypes 2004
Molecular Dynamics Simulations of a Nucleoside Derivative of the 1,4-Dihydro-4-Oxoquinoline-3-Carboxylic Acid Syntesized as a Potential Antiviral Agent: A Comparative Study in Vacuum and in Water 2004
3D-QSAR Models for Estrogen receptor Ligands: A Comparative Study using CoMFA and LIV Methods 2004
Investigation of the Catalytic Activity of the Human Cytomegalovirus Protease via Molecular Dynamics Simulations 2004
Molecular Basis of the Interaction Between Parabutoxin 1 and Voltage Gated Potassium Channel Kv1.1 2004
Molecular Dynamics Simulations on Polyamidoamine Dendrimers 2004
A Molecular dynamics investigation of the responsible elements for the selectivity of the HSV-2 protease in the cleavage of the natural substrate 2004
Tripanotiona Redutase: Estudo Comparativo da Interação Ligante-Enzima por Dinâmica Molecular 2004
Modelos de QSAR para Inibidores da HIV Protease 2004
Inibidores seletivos da ciclooxigenase-2: modelos de QSAR-4D 2004
Construção de modelos de QSAR-4D de pirazil-N-acil-hidrazonas com atividade tripanocida 2004
Síntese e avaliação da atividade anti-plaquetãria da 4-acil-hidrazona-1-H-pirazolo[3,4-b]piridina 2004
Simulações em Dinâmica Molecular de Dendrímeros PAMAM com Modelo de Solvatação GB 2004
Docagem de anãlogos da vinilsulfonamida em sítios ativos da cruzaína e catepsinas humanas 2004
Dinâmica molecular de um análogo de nucleosídeo derivado do ácido 4-oxoquinolino-3-carboxilico 2004
Investigação do mecanismo de encaixe induzido e da atividade catalítica da protease do citomegalovirus humano 2003
Dendrímeros na liberação controlada de drogas: Estudo de dinâmica molecular 2003
Densiy Functional Study of the Behavior Complexation of an Antituberculous compound with Divalent Cations 2003
Investigation of the Induced-Fit Mechanism and Catalytic Activity of the Human Cytomegalovirus Protease Homodimer via Molecular Dynamics Simulation 2003
Dendrímeros na liberação controlada de drogas: estudo de dinâmica molecular 2003
Modelos de QSAR-4D para ligantes de receptor IP 2003
Modelos de LIV-QSAR-3D para inibidores de tripanotiona redutase: estudo de uma série deenotiazinas N-alquilamônio quaternárias 2003
Análise conformacional dos isômeros E e Z da 2-propeno-1-amina substituida e estudo de similaridade estrutural com o substrato natural da tripanotiona redutase 2003
Modelos de LIV-QSAR-3D para ligantes do receptor de estrogênio 2003
Estudo teórico do efeito de solvente na seletividade de uma reação de adição tipo Michael a nitro-olefinas 2003
Estudos de Modelagem Molecular da Tripanotiona Redutase (TR) no Desenvolvimento de Inibidoresda TR Análogos ao Substrato 2002
Modelos de QSAR-4D e FEFF 3D-QSAR Aplicados a Inibidores da Enzima Quinase P38 2002
Análise Comparativa de Modelos de QSAR-3D para Ligantes do Receptor da Prostaciclina I2 (PGI2) por Volume de Interseção Local (LIV) 2002
Serina Protease do Citomegalovirus Humano: Por que o Dímero é a Forma Catalítica da Enzima? 2002
Molecular Dinamics Simulation of the Yellow Protein pH Dependent 2002
Human Cytomegalovirus Protease: Why is the Dimer Required for Catalytic activity? 2002
Estimation of the Ionization Potential of Some Radiosensitizers: FEP, HF-Ab Initio and DFT studies 2002
Estimativa da eneria livre de preorganização da serina protease do citomegalovirus humano 2002
Thermodynamic Analysis of Thrombin Inhibition via Free-Energy Perturbation Studies 2001
Semiempirical INDO/S Study on the Solvatochromism of Merocyanine Dyes 2001
Métodos Quânticos na Determinação do DeltadeltaG para Sensores seletivos de Zn(+2) 2001
Molecular Dynamics and Free Energy Perturbation Studies of an L-Type Calcium Channel Model 2001
Modelos de QSAR-4D para ligantes do receptor da prostraciclina I2 2001
Interações entre 5-diazapteridinas e as enzimas di-hidrofolatorredutase humana e de Mycobacterium tuberculosis 2001
Estudos de QSAR-3D visando a discriminação entre o sítio catalítico de PDE-4 e o sítio de alta afinidade ao rolipram 2001
Estudo teórico de uma reação de adição do tipo Michael a nitro-olefinas em meio aquoso 2001
Caracterização de amostras de papaína por RMN13C no estado sólido 2001
Alvaro Joaquim de Oliveira: um Químico Positivista? 2001
4D-QSAR Analysis: Application to s Set of HIV Protease Inhibitors 2001
3D- and 4D-QSAR Studies aiming at the discrimination between the catalytic and the high affinity rolipram binding sites of PDE-4 2001
3D-QSAR Models: Local Intersection Volumes (LIV) 2001
Cálculo do Coeficiente de Partição Relativo de Inibidores de Trombina via Perturbação de Energia Livre 2001
Evaluating Relative Affinities of Thrombin Inhibitors using the Free Energy Perturbation Technique 2000
A Molecular Dynamics Study on the Structure of Liquid Octanol 2000
Evaluating Relative Affinities and Octanol/water Partition Coefficients of Thrombin Inhibitors via Free-energy Perturbations 2000
Avaliacão Teórica da Afinidade Relativa de Inibidores de Trombina via Perturbacão da Energia Livre 2000
Análise Conformacional de Derivados de Oxazola: Agonistas Não- prostanóides do Receptor de PGI2 2000
Dinâmica Molecular de 1-Octanol 2000
Estudo do Mecanismo da Reducão de Dioxiindóis a Triptofóis por Modelagem Molecular: Parte 1 - Obtencão dos Intermediários Dióois 2000
Antecedentes das Sociedades de Química no Brasil 2000
Proposal of an Active Conformation for PGI2 by Similarity Function 2000
Similarity Function Studies of PDE4 Inhibitors 2000
Estudo de Dinâmica Molecular de um Modelo de Canal de Cálcio 2000
Calculation of the Theoretical Relative Partition Coefficient of New Thrombin Inhibitors 2000
Molecular Modelling of Cysteine Proteases from Carica Papaya: a Comparative and Systematic Study 2000
A Participação Brasileira nas Exposições Internacionais: A Contribuição de Theodoro Peckolt 2000
Análise Conformacional de Derivados de Oxazola: Agonistas Não-prostanóicos Prostaciclina-miméticos Derivados de Oxazol - análise geométrica e eletrônica doanel oxazola por métodos teóricos 2000
Periódicos Brasileiros do Século XIX - Publicações da Área da Química 2000
Periódicos Brasileiros no Século XIX -Publicações na Área da Química 2000
Jornais Científicos da Segunda Metade do Século XIX: Publicacões na Área da Química 1999
Investigacão Teórica da Relacão Diastereoisomérica Observada na Formacão de Derivados Acil-hidrazonas 1999
Cálculo do Coeficiente de Particão Relativo de Inibidores de Trombina usando Dinâmica Molecular 1999
Proposta de um Novo Modelo Farmacofórico para o Receptor de PAF 1999
Estudos Semi-empíricos de Ligantes Nicotínicos: Novo Modelo 3D, Pseudo Receptor de nAChR 1999
Modelagem Molecular de Derivados Pirazolo[3,4-b]piridina Candidatos a Agentes Antimaláricos 1999
Avaliacão da Afinidade Relativa de Inibidores de Trombina Usando Técnicas de Dinâmica Molecular 1999
Métodos de QSAR - Análise Comparativa de Campo Molecular (CoMFA) e Fragmentos Estruturais (HQSAR) de Derivados Acil-hidrazona com Inibidores de Cruzaína 1999
Modelo de QSAR-3D para Receptor Benzodiazepínico: Uma Nova Metodologia de Descricão da Afinidade 1999
Semiempirical Model of a Cysteine Protease Active Center/Inhibitor Complex 1999
Homology Modeling of Plasmodium falciparum Dihydrofolate reductase 1999
Compostos Prostaciclina-miméticos Derivados de Oxazol: Ánálise Geométrica e Eletrônica do Anel Oxazol por Métodos Teóricos 1999
Cálculo do Coeficiente de Particão Relativo de Inibidores de Trombina via Perturbacão da Energia Livre 1999
Avaliacão Teórica da Afinidade Relativa de Inibidores de Trombina via Perturbacão de Energia Livre 1999
Modelagem Molecular de Sistemas Cisteinil-protease/Inibidor 1999
Modelo Farmacofórico 3D para Ligantes do Receptor Benzodiazepínico: Descritores de Volumes de Intersecão Setorizados 1999
Phytochrome Structure: A New Methodological Approach 1998
A Study of the Aromaticity in Phospholes: Comparison between Semiempirical and Ab Initio Methods 1998
Estudos do Efeito de Substituintes na Desprotonacão de Azofenóis Contendo Ligacões Hidrogênio Intramoleculares pelos Métodos Semi-empírico e Ab initio 1998
Estudos de Modelagem Molecular de Inibidores Seletivos de PGHS-2: Proposta de um Modelo Tridimensional de Sítio Farmacofórico 1998
Modelagem Molecular de Agonistas de Receptor Nicotínico e Antagonistas de Receptor GABA A Visando a Doenca de Alzheimer 1998
Estrutura do Fitocromo: uma Nova Abordagem Metodológica 1998
Modelagem Molecular de Análogos Benzodiazepínicos 1998
QSAR-3D de Antagonistas do Receptor TP 1998
Estudo Semi-empírico das Interacões Enzima/receptor em Cisteinil-proteases 1998
Estudo Teórico da Reducão de Derivados Isatilidênicos 1998
Jornais Científicos do Século XIX 1998
Planejamento, Síntese e Avaliacão Famacológica de Novos Protótipos de Inibidores Seletivos de Prostaglandina-H Sintase 1998
Phytochrome Structure 2. The Case of Chromopeptides 1998
AM1 Study Of Leupeptin, An Inhibitor Of Cysteine Proteases 1997
Semiempirical Study Of A Model Of Phytochrome 1997
Desenvolvimento de Um Pseudoreceptor para o Fator de Ativacão Plaquetaria 1997
Modelagem Molecular de Novos Derivados Antagonistas do Receptor de PAF 1997
Modelagem das Interacoes do Cromoforo do Fitocromo Com Alguns Amino-acidos 1997
Estudos de Modelagem Molecular de Inibidores Seletivos de Prostaglandina-H Sintase-2 (PGHS-2) 1997
Avaliacao Conformacional da Leupeptina Por AM1 1997
Estudos de Modelagem Molecular de Inibidores de Proteases de Plasmodium falciparum 1997
Estudo AM1 de Derivados de Pirazolopiridina Como Provaveis Agentes Antimalaricos 1997
Wilhelm Michler 1997
Fotooxidacão de 4,4'-Bis(dimetilamino)tiobenzofenona dispersa em filme de polietileno 1997
Estrutura do Fitocromo: Uma Nova Abordagem Metodológica 1997
Estudo da Aromaticidade em Fosfóis: uma Comparacão entre os Métodos Semi-empiricos (AM1 e PM3) e Ab Initio 1997
Estudo AM1 de Compostos Imidazopiridinas como Bioisóstero de Mefloquina 1997
Estudo de Prováveis Antagonistas de GABA por AM1 1997
A Semiempirical Study Of Pyrazole Acylhydrazones As Potential Antimalarial Agents 1996
Aplicacao do Metodo AM1 Para Previsao de Log P 1996
Estudo Conformacional do Cromoforo do Fitocromo Pelo Metodo AM1 1996
Estudo Conformacional de Um Composto Com Um Perfil Antagonista de Receptor de TXA2 e Inibidor de Tromboxana Sintetase 1996
Modelagem Molecular de Complexos Entre Benzeno e Grupamentos Amino Cationicos de Agonistas do Fator de Agregacao Plaquetaria (PAF) 1996
Modelagem Molecular de Derivados Acil-Hidrazona Com Potencial Acao Antimalarial 1996
Theodoro Peckolt, Naturalista e Farmaceutico do Brasil Imperial 1996
Molecular Modeling Studies On Drugs Related To The Therapy Of Inflammatory And Cardiovascular Diseases 1995
Drug Design Of New Thromboxane Synthase And 5-Lipoxygenase Inhibitors By Am1 1995
Molecular Modeling Of PAF And New Proposed PAF Antagonists 1995
Theoretical Studies On NSAID's: Benoxaprofen, Chlorpromazine And Piroxicam 1995
Structural Similarity Study Of The TXS Inhibitors And TXA Receptor Antagonists And A Proposed Tridimensional Dual Pharmacophoric Site 1995
Molecular Modeling Of Nitrogenated Inhibitors Of 5-Lipoxygenase By AM1 1995
Hydrazone Derivatives - Molecular Modeling By AM1 1995
Bicyclo[3.3.0]-2-oxaoctane Derivatives:Evaluation By AM1 Of Alkoxymethyl Side Chain Length Effect On PAF Antagonism 1995
Behavior Study Of Farnesylcysteine Analogs In Complexation With Methytransferase 1995
Molecular Modeling Of Tenidap, 5-Chloro-2,3-dihydro-2-oxo-3- (2-thienylcarbonyl)-1-carboxamide 1995
Detection Of Anabolics In Cattle Urine Using GC-MS : A Ruggedness Study 1995
Estudo do Comportamento de Analogos da Farnesil-Cisteina Quanto A Complexacao Com Metil-Transferase 1995
Validation Of An Analytical Method For The Detection Of Anabolites By GC-MS : Evaluation Of The Precision 1995
Estudo do Efeito de Substituintes Na Deprotonacao de Azofenois Contendo Ligacoes Hidrogenio Intramoleculares Pelo Metodos PM3 1995
Modelagem Molecular de Acidos Fenil-acrilicos 1995
Estudo Conformacional do Sulotrobano, Um Antagonista de Receptor de TXA2 e PGH2 1995
A Pesquisa Química no Rio de Janeiro Imperial (1847-1889) 1995
Theoretical Studies On Local Anesthetic Action 1994
The Electronic Absorption Spectrum Of Reichardt'S Dye 1994
Calculo Por Mecanica Molecular de Geometrias de Substancias Fotocromicas 1994
Supressao Fisica do Oxigenio Singlete Por Micelas Reversas de AOT Em Tetracloreto de Carbono 1994
Estudo de Heterociclos Nitrogenados Como Inibidores da Enzima Tromboxana Sintetase Utilizando O Metodo AM1 1994
Estudo AM1 de Derivados 5-Fenil-Pirazolicos e Proposta de Novos Inibidores da Enzima 5-LO 1994
Analise Conformacional do Fator Ativante Plaquetario (PAF) e de Antagonistas Baseados No Sistema Biciclo[3.3.0]-2-Oxa-Octano Pelo Metodo Am1 1994
Planejamento Racional de Novos Inibidores da Via do Acido Araquidonico Utilizando Tecnicas de Modelagem Molecular 1994
Conformational Studies on PAF and PAF Antagonists 1994
Planejamento de Agentes Antitrombóticos: Estudos para a Obtencão de uma Nova Classe Dual Agonista e Antagonista de PAF 1994
Molecular Modeling Studies on Drugs Related to the Therapy of Inflammatory and Cardiovascular Diseases 1994
Conformational Analysis Of A Pyrazole Derivative By Molecular Mechanics 1993
Conformational Analysis Of A Safrol Derivative By Molecular Mechanics 1993
A Molecular Modeling Of The Photooxidation Of Methylbyxin 1993
On The Structure And Anti-HIV Activity Of AZT And 4'-Thio-AZT 1993
A Conformational Study Of 5-Hydrazonopyrazole 1993
On The Spectral Properties Of Tryptamine Derivatives 1993
An AM1 Study Of 1-Phenylpyrazole-4-alkenylcarboxylic Acid Derivatives of Biological Interest 1993
An AM1 Calculation Of The Structure Of A Simple Dendrimer 1993
An AM1 Study Of 5-Hydrazonopyrazole Derivatives Of Biological Interest 1993
Estudo Conformacional de Derivados 5-Tiofenil-Pirazois Por Mecanica Molecular 1993
Analise do Comportamento do Oxigenio Singlete Em Sistemas Micro-Heterogeneos 1993
Estudo Conformacional Por AM1 de Um Derivado Tiazolidinadiona de Interesse Biologico 1993
Estudo Comparativo Entre O Fator Ativante Plaquetario (PAF) e Um Proposto Antagonista Pelo Metodo AM1 1993
A Possible Mechanism Of Molecular Recognition For The Reverse Transcriptase Of HIV-1 1992
Sobre A Cinetica da Oxidacao Quimica da 4,4'-Bis(Dimetilamino)-Tiobenzofenona - Tiocetona de Michler Em Cloroformio 1992
Estudo Cinetico da Fotooxigenacao do 1,3-Difenil-Isobenzofurano Em Meio Micelar Reverso 1992
Caracterizacao de Bentonitas Ativadas Por Ressonancia Magnetica Nuclear 1992
Theoretical Studies On Some Phototoxic Drugs: Benoxaprofen, Piroxicam And Chlorpromazine 1992
Estudo a Nível Semi-empírico de Ditizonas em Solucão 1992
Structure And Properties Of The P4 And P4s3 Molecules 1991
Quantum Chemical Studies On The Inibition Of Collagen Synthesis 1991
Application Of Pattern Recognition Methods In 13C NMR of Adamantane Derivatives 1991
On Collagen Synthesis 1991
AM1 Calculations On The Conformation And Vibrational Spectrum Of Some Retinal Isomers 1991
Bathochromic Shift Of The S2 Band Of Michler's Thioketone 1991
A Theoretical Study Of The Physicochemical Properties Of The Drug AZT 1991
Further Studies on the Chemical and Photochemical Oxidation of 4,4'-Bis(dimethylamino)tihiobenzophenone 1991
Studies on the Hydrogen Bond Influence on the Tautomerism of Ditizones 1991
AM1 Calculations on Some Retinal Isomers 1991
Considerations on the Photoreceptor Site of Rhodopsins 1991
Estudo Teórico do Equilíbrio Químico de Ditizonas em Solucão 1991
Estudo Semi-Empirico da Conformacao do Acido Colico 1990
Estudo da Reacão de Ciclizacão de 1-Acetil-2-acetonil-ciclo-hexano em Meio Micelar Reverso 1990
Avaliacao Audio-Visual de SoftwaresEducativos de Quimica No Segundo Grau 1990
A Study Of The Photooxidation Of 4,4'-Bis(dimethylamino)thiobenzophenone - Michler's Thioketone 1990
Calculs "Ab-Initio" Sur Le Spectre Electronique de La 4h-Pyranthione 1990
Uso do Metodo AM1 No Estudo do Equilibrio de Ditizonas S-Substituidas . 1989
Estudo Teorico do Equilibrio de Ditizonas S-Substituidas. 1989
An INDO Study On The Structure Of Michler's Thioketone. 1989
Solvent And Micellar Effect On The Photoreaction Of 4,4'-Bis(Dimethylamino)thiobenzophenone 1989
Classificacão de Cleistantanos, Pimaranos e Rosanos Utilizando 13C-RMN por Técnicas de Reconhecimento dde Padrões 1989
Notacao Estereoquimica No Indice de Nomes do Chemical Abstracts. 1988
Estudo da Influencia de Solventes Halogenados Sobre As Ligacoes Hidrogenio de Alcoois Por RMN-1H. 1988
Espectroscopia Na Regiao do Visivel da Tiocetona de Michler - Efeito de Solvente. 1988
Otimizacao do Modelo Teorico Para Simulacao do Processo Cromatografico. 1988
Determinacao da Posicao do Deslocamento Quimico do Proton Hidroxilico do Pentanol Em Solventes Clorados 1988
Low Temperature Ftir Spectra Of Retinyl Schiff Base/ Carboxylic Acid Mixtures In Solution. 1987
Determinação da Posição do Deslocamento Químico do Próton da Hidroxila de Álcoois Em Diferentes Solventes 1987
Paco - Programas Para Análise de Compostos Orgânicos - Um Exemplo de Software Educacional 1987
A Computer Simulation Of The Chromatographic Process-Simcrom-An Educational Experiment. 1986
Influence Of Viscosity On Hydrogen Bonding Measured By The Hydroxyl Chemical Shift Of Alcohols In The Hydrogen NMR. 1986
Efeito da Temperatura Sobre A Concentracao Micelar Critica de Dodecilsulfato de Sodio - Metodo de Suzuki 1986
Optical Properties Of Solutions And Solvent Structure 1985
Nomenclatura de Compostos Organicos - Alguns Conceitos e Usos Em Estereoquimica 1984
Analise Cromatografica de Compostos Carbonilados Em Aerossois e Gases Sob A Forma de 2,4-Dinitro-fenil-hidrazonas 1982
Determinacao Calorimetrica das Interacoes de Ferro (+3) e Manganes (+2) Com Acido Humico 1982
Influencia da Viscosidade Em Reacoes de Troca Rapida Estudadas Por RMN 1982
Importancia da Estrutura do Solvente Na Ciclizacao de 1-Acetil-2-Acetonil-Ciclo-Hexano Em Sistemas Bifasicos 1982
Calculos Pelo Metodo CNDO/2 - Energia da Ponte de Hidrogenio Entre Moleculas s-Trans de N-Metil-Formamida 1982
Efeito da Variacao da Viscosidade No Deslocamento Quimico de Protons Labeis Em Sistemas Com Troca Simples 1981
Interacao de Ions Ferro Com Acido Humico Extraido de Turfa da Barra Dorio Jucu (Es) 1981
Influencia da Viscosidade Nos Processos de Formacao de Ligacao Hidrogenio 1981
Calorimetro Para Titulacao Termometrica de Compostos Humicos 1980
Desmetalacao de Acido Humico Extraido de Turfa da Barra do Rio Jucu (ES) Por Resina Trocadora de Cations 1980
Pontes de Hidrogenio Em Dimeros de N-Metil-Formamida - Calculos Cndo/2 1980
Adaptacao e Uso de Titulador Termoquimico Para A Determinacao de Cloreto No Cloridrato do Ester p-Morfolino-etilico do Acido Niflumico 1979
Uso da Polarografia No Estudo de Compostos Quimicos de Sedimentos 1976
A Low Temperature IR Study On The Self Association Of Thiols 1972
Xistoquimica VI - Perfil de Distribuicao de Elementos Quimicos e Minerais Ao Longo de Uma Coluna Estratigrafica da Formacao Irati. 1971
Estudo do Espectro Infravermelho da Tiocetona de Michler e Compostos Similares 1969
Espectrometria UV-Vis da Tiocetona de Michler 1969
Xistoquimica II 1968
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