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1

Current topics in computer-aided drug design

Carlton A. Taft, Vinicius Barreto da Silva, Carlos Henrique Tomich de Paula da Silva

Journal:

Journal of Pharmaceutical Sciences

Année:

2008

Langue:

english

Fichier:

PDF, 133 KB

english, 2008

2

Computer-aided drug design and ADMET predictions for identification and evaluation of novel potential farnesyltransferase inhibitors in cancer therapy

Carlos Henrique Tomich de Paula da Silva, Vinicius Barreto da Silva, Jonathan Resende, Patrícia Franco Rodrigues, Fernanda Cristina Bononi, Carolina Gomes Benevenuto, Carlton Anthony Taft

Journal:

Journal of Molecular Graphics and Modelling

Année:

2010

Langue:

english

Fichier:

PDF, 681 KB

english, 2010

3

Toxicophoric and Metabolic In Silico Evaluation of Benzimidazole and Phenylbenzamide Derivatives with Potential Application as Anticancer Agents

Barreto da Silva, Vinicius, Machado Leopoldino, Andreia, Anthony Taft, Carlton, Henrique Tomich de Paula da Silva, Carlos

Journal:

Drug Metabolism Letters

Année:

2011

Langue:

english

Fichier:

PDF, 269 KB

english, 2011

4

[Engineering Materials] Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies || Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective

La Porta, Felipe de Almeida, Taft, Carlton A.

Année:

2020

Fichier:

PDF, 1.12 MB

2020

5

Molecular modeling, docking and ADMET studies applied to the design of a novel hybrid for treatment of Alzheimer's disease

Carlos H.T.P. da Silva, Vanessa Leiria Campo, Ivone Carvalho, Carlton A. Taft

Journal:

Journal of Molecular Graphics and Modelling

Année:

2006

Langue:

english

Fichier:

PDF, 361 KB

english, 2006

6

Niobium oxide solid catalyst: esterification of fatty acids and modeling for biodiesel production

Jussara de Araújo Gonçalves, André Luis Dantas Ramos, Layla L. L. Rocha, Anderson Kurunczi Domingos, Robson S. Monteiro, José Sotolongo Peres, Nelson C. Furtado, Carlton A. Taft, Donato A. G. Aranda

Journal:

Journal of Physical Organic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 752 KB

english, 2011

7

Molecular Dynamics, Flexible Docking, Virtual Screening, ADMET Predictions, and Molecular Interaction Field Studies to Design Novel Potential MAO-B Inhibitors

Braun, Glaucia H., Jorge, Daniel M. M., Ramos, Henrique P., Alves, Raquel M., da Silva, Vinicius B., Giuliatti, Silvana, Sampaio, Suley Vilela, Taft, Carlton A., Silva, Carlos H. T. P.

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2008

Langue:

english

Fichier:

PDF, 3.99 MB

english, 2008

8

Pharmacophore and Structure-Based Drug Design, Molecular Dynamics and Admet/Tox Studies to Design Novel Potential Pad4 Inhibitors

Barcellos, Mariana P., Santos, Cleydson B. R., Federico, Leonardo B., Almeida, Paulo Fernando de, Silva, Carlos H. T. P. da, Taft, Carlton A.

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2018

Langue:

english

Fichier:

PDF, 1.86 MB

english, 2018

9

Theoretical study of metiamide, a histamine H2 antagonist

João B. L. Martins, Carlton A. Taft, Marco A. Perez, Fulvia M. L. G. Stamato, Elson Longo

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 270 KB

english, 1998

10

CO2 and NH3 interaction with ZnO surface: An AM1 study

João B. L. Martins, Elson Longo, Carlton A. Taft

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 263 KB

english, 1998

11

ChemInform Abstract: Interdisciplinary Applications of Pauling′s Metallic Orbital and Unsynchronized Resonance to Problems of Modern Physical Chemistry: Conductivity, Magnetism, Molecular Stability, Superconductivity, Catalysis, Photoconductivity, and Chemical Reactions

Antonio C. Pavao, Carlton A. Taft, Tereza C. F. Guimaraes, Marcelo B. C. Leao, Jose R. Mohallem, William A. Lester Jr.

Journal:

Année:

2001

Fichier:

PDF, 26 KB

2001

12

Rational design of novel diketoacid-containing ferrocene inhibitors of HIV-1 integrase

Carlos H.T.P. da Silva, Gino Del Ponte, Alberto F. Neto, Carlton A. Taft

Journal:

Bioorganic Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 907 KB

english, 2005

13

The interaction of H2, CO, CO2, H2O and NH3 on ZnO surfaces: an Oniom Study

João Batista Lopes Martins, Elson Longo, Octavio D. Rodrı́guez Salmon, Vicente A.A. Espinoza, Carlton A. Taft

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 398 KB

english, 2004

14

A molecular modeling and QSAR study of suppressors of the growth of Trypanosoma cruzi epimastigotes

Carlos Henrique Tomich de Paula da Silva, Sergio Marcos Sanches, Carlton Anthony Taft

Journal:

Journal of Molecular Graphics and Modelling

Année:

2004

Langue:

english

Fichier:

PDF, 492 KB

english, 2004

15

Ab initio and density functional study of the 5-pentacyclo[6.2.1.13,6.02,7.04,10]dodecyl cation. A symmetrical μ-hydride bridged carbocation

José Walkimar de M. Carneiro, Carlton A. Taft, Carlos H.T. de Paula e Silva, José Glauco R. Tostes, Peter R. Seidl, Paulo Sérgio da S. Pinto, Valentim Emı́lio U. Costa, João Alifantes

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 109 KB

english, 2001

16

The use of acids, niobium oxide, and zeolite catalysts for esterification reactions

Donato A. G. Aranda, Jussara de Araújo Gonçalves, José Sotolongo Peres, André Luis Dantas Ramos, Carlos Augusto Ribeiro de Melo Jr, O. A. C. Antunes, Nelson C. Furtado, Carlton A. Taft

Journal:

Journal of Physical Organic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 480 KB

english, 2009

17

Investigation of nucleoside analogs with anti-HIV activity

Márcia Arissawa, Carlton Anthony Taft, Judith Felcman

Journal:

International Journal of Quantum Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 128 KB

english, 2003

18

Hyperconjugation effects of hydroxyl and amine groups on chemical shifts of neighboring carbon nuclei

José Walkimar De M. Carneiro, Jacques F. Dias, José Glauco R. Tostes, Peter R. Seidl, Carlton A. Taft

Journal:

International Journal of Quantum Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 120 KB

english, 2003

19

Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites

Tânia B. e Silva, Mariano A. Pereira, Valéria S. Malta, Edson S. Bento, Miguel A. San-Miguel, Roberta L. Ziolli, João B. L. Martins, Andre Sih, Carlton A. Taft

Journal:

International Journal of Quantum Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 385 KB

english, 2008

20

Towards an insight on the photoluminescence of disordered CaWO4 from a joint experimental and theoretical analysis

Emmanuelle Orhan, Marcos Anicete-Santos, Maria A.M.A Maurera, Fenelon M. Pontes, Antonio G. Souza, Juan Andrès, Armando Beltràn, José A. Varela, Paulo S Pizani, Carlton A. Taft, Elson Longo

Journal:

Journal of Solid State Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 386 KB

english, 2005

21

ONIOM study of dissociated hydrogen and water on ZnO surface

João B. L. Martins, Carlton A. Taft, Elson Longo, Elton A. S. de Castro, Wiliam F. da Cunha, José R. S. Politi, Ricardo Gargano

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 895 KB

english, 2012

22

A theoretical study of (1010) and (0001) ZnO surfaces: molecular cluster model, basis set and effective core potential dependence

João B.L. Martins, Juan Andrés, Elson Longo, Carlton A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1995

Langue:

english

Fichier:

PDF, 417 KB

english, 1995

23

A theoretical study of water adsorption on (10-10) and (0001) ZnO surfaces: molecular cluster, basis set and effective core potential dependence

João B.L. Martins, Vicent Moliner, Juan Andrés, Elson Longo, Carlton A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1995

Langue:

english

Fichier:

PDF, 358 KB

english, 1995

24

CO interaction with ZnO surfaces: an MNDO, AM1 and PM3 theoretical study with large cluster models

João B.L. Martins, Elson Longo, Juan Andrés, Carlton A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1996

Langue:

english

Fichier:

PDF, 555 KB

english, 1996

25

Steric and electronic contributions to conformational effects on chemical shifts of acyclic alcohols

J.Glauco R. Tostes, Jacques F. Dias, Peter R. Seidl, J.Walkimar de M. Carneiro, Carlton Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2002

Langue:

english

Fichier:

PDF, 93 KB

english, 2002

26

Conformational effects on NMR chemical shifts of half-cage alcohols calculated by GIAO-DFT

Peter R. Seidl, J. Walkimar de M. Carneiro, J. Glauco R. Tostes, Jacques F. Dias, Paulo S.S. Pinto, Valentim E.U. Costa, Carlton A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2002

Langue:

english

Fichier:

PDF, 98 KB

english, 2002

27

Use of Virtual Screening, Flexible Docking, and Molecular Interaction Fields To Design Novel HMG-CoA Reductase Inhibitors for the Treatment of Hypercholesterolemia †

da Silva, Vinicius B., Taft, Carlton A., Silva, Carlos H. T. P.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 302 KB

english, 2008

28

Using Computer-aided Drug Design and Medicinal Chemistry Strategies in the Fight Against Diabetes

Semighini, Evandro P., Resende, Jonathan A., de Andrade, Peterson, Morais, Pedro A. B., Carvalho, Ivone, Taft, Carlton A., Silva, Carlos H. T. P.

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2011

Langue:

english

Fichier:

PDF, 1.78 MB

english, 2011

29

Thermal and solvent effects on the NMR and UV parameters of some bioreductive drugs

Ramalho, Teodorico C., Taft, Carlton A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 417 KB

english, 2005

30

Molecular Dynamics, Density Functional, ADMET Predictions, Virtual Screening, and Molecular Interaction Field Studies for Identification and Evaluation of Novel Potential CDK2 Inhibitors In Cancer Therapy †

da Silva, Vinicius Barreto, Kawano, Daniel Fábio, Gomes, Adriane da Silveira, Carvalho, Ivone, Taft, Carlton Anthony, da Silva, Carlos Henrique Tomich de Paula

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2008

31

Computer-aided Drug Design of Novel PLA 2 Inhibitor Candidates for Treatment of Snakebite

Hage-Melim, Lorane Izabel da S., da Silva, Carlos Henrique T. de P., Semighini, Evandro P., Taft, Carlton A., Sampaio, Suely V.

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2009

Langue:

english

Fichier:

PDF, 2.47 MB

english, 2009

32

In silico design and search for acetylcholinesterase inhibitors in Alzheimer’s disease with a suitable pharmacokinetic profile and low toxicity

da Silva, Vinicius Barreto, de Andrade, Peterson, Kawano, Daniel Fábio, Morais, Pedro Alves Bezerra, de Almeida, Jonathan Resende, Carvalho, Ivone, Taft, Carlton Anthony, da Silva, Carlos Henrique Tom

Journal:

Future Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 2.70 MB

english, 2011

33

Interdisciplinary Applications of Pauling's Metallic Orbital and Unsynchronized Resonance to Problems of Modern Physical Chemistry: Conductivity, Magnetism, Molecular Stability, Superconductivity, Catalysis, Photoconductivity, and Chemical Reactions

Pavão, Antonio C., Taft, Carlton A., Guimarães, Tereza C. F., Leão, Marcelo B. C., Mohallem, José R., Lester, William A.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 84 KB

english, 2001

34

Energetics and Dynamics of Molecules, Solids, and Surfaces – QUITEL 2012

Taft, Carlton A.

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 116 KB

english, 2014

35

Ab initio calculation of magnetism in Fe, Co and Ni

Pavão, Antonio C., Santos, José R.S., Taft, Carlton A.

Journal:

Molecular Simulation

Année:

2009

Langue:

english

Fichier:

PDF, 141 KB

english, 2009

36

Ball lightning caused by a semi-relativistic runaway electron avalanche

Paiva, Geron S., Taft, Carlton A., Furtado, Nelson C.C.P., Carvalho, Marcos C., Hering, Eduardo N., Vinícius, Marcus, Ronaldo, F.L., De la Cruz, Neil M.

Journal:

Journal of Atmospheric and Solar-Terrestrial Physics

Année:

2014

Langue:

english

Fichier:

PDF, 760 KB

english, 2014

37

Structure- and ligand-based drug design of novel p38-alpha MAPK inhibitors in the fight against the Alzheimer’s disease

Pinsetta, Flávio Roberto, Taft, Carlton Anthony, de Paula da Silva, Carlos Henrique Tomich

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2014

Langue:

english

Fichier:

PDF, 897 KB

english, 2014

38

Combined Experimental and Theoretical Study to Understand the Photoluminescence of Sr 1- x TiO 3- x

Orhan, Emmanuelle, Pontes, Fenelon M., Santos, Marcos A., Leite, Edson R., Beltrán, Armando, Andrés, Juan, Boschi, Tania M., Pizani, Paulo S., Varela, Jose A., Taft, Carlton A., Longo, Elson

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 188 KB

english, 2004

39

Stoichiometry of Amino acids Drives Protein Folding?

Silva, Carlos H.T.P., Taft, Carlton A.

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2011

Langue:

english

Fichier:

PDF, 196 KB

english, 2011

40

Energetics and Dynamics of Molecules, Solids and Surfaces

Taft, Carlton A.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 44 KB

english, 2008

41

Molecular dynamics simulation of the adenylylsulphate reductase from hyperthermophilic Archaeoglobus fulgidus

dos Santos, Elias S., Gritta, Dermeval S., Taft, Carlton A., Almeida, Paulo F., Ramos-de-Souza, Elias

Journal:

Molecular Simulation

Année:

2010

Langue:

english

Fichier:

PDF, 326 KB

english, 2010

42

Homology modelling, virtual screening and molecular dynamics of the MARK3 KA1 domain for cancer drug design

Semighini, Evandro P., Taft, Carlton A., Silva, Carlos H.T.P.

Journal:

Molecular Simulation

Année:

2011

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2011

43

COMPUTER-AIDED MOLECULAR DESIGN OF NOVEL HMG-CoA REDUCTASE INHIBITORS FOR THE TREATMENT OF HYPERCHOLESTEROLEMIA

DA SILVA, VINICIUS B., ANDRIOLI, WILLIAN JONIS, CARVALHO, IVONE, TAFT, CARLTON A., SILVA, CARLOS H. T. P.

Journal:

Journal of Theoretical and Computational Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 1.89 MB

english, 2007

44

MOLECULAR DYNAMICS, DOCKING, DENSITY FUNCTIONAL, AND ADMET STUDIES OF HIV-1 REVERSE TRANSCRIPTASE INHIBITORS

DA SILVA, CARLOS H. T. P., CARVALHO, IVONE, TAFT, CARLTON A.

Journal:

Journal of Theoretical and Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 268 KB

english, 2006

45

Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease

da Cunha, Elaine, Ramalho, Teodorico, Taft, Carlton, de Alencastro, Ricardo

Journal:

Letters in Drug Design & Discovery

Année:

2006

Langue:

english

Fichier:

PDF, 281 KB

english, 2006

46

Theoretical Evaluation and Classifications of Potential Antimalarial Phenazine Compounds

M.B. e Silva, Tania, T.V. Cerqueira, Nely, W.D. Silva, Sheyla, de M. Santos, Felipe, F. Oliveira, Terezinha, L. Ziolli, Roberta, A. Taft, Carlton

Journal:

Letters in Organic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2011

47

Editorial [Hot Topic: Computational Approaches in Drug Research (Guest Editor: Carlton A. Taft)]

Journal:

Current Bioactive Compounds

Année:

2009

Langue:

english

Fichier:

PDF, 19 KB

english, 2009

48

Cancer and Aids: New Trends in Drug Design and Chemotherapy

Anthony Taft, Carlton, Henrique Tomich de Paula da Silva, Carlos

Journal:

Current Computer - Aided Drug Design

Année:

2006

Langue:

english

Fichier:

PDF, 143 KB

english, 2006

49

A Comparative Study of Glucose and Fructose in the Development of Sarcoma 180 in Mice

S. Paiva, G., A. Taft, Carlton, A. de Souza, Ivone

Journal:

Letters in Organic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 65 KB

english, 2011

50

ChemInform Abstract: An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells

Canchaya, Jose G. S., Furtado, Nelson C., Taft, Carlton A.

Journal:

Année:

2016

Fichier:

PDF, 16 KB

2016