Ernesto Raul Caffarena: search on Z-Library

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1

Computer simulation of the cyclodextrin–phenylalanine complex

J.Raul Grigera, Ernesto R. Caffarena, Santiago de Rosa

Journal:

Carbohydrate Research

Year:

1998

Language:

english

File:

PDF, 734 KB

english, 1998

2

Hydration of glucose in the rubbery and glassy states studied by molecular dynamics simulation

Ernesto R Caffarena, J.Raul Grigera

Journal:

Carbohydrate Research

Year:

1999

Language:

english

File:

PDF, 204 KB

english, 1999

3

Exploring the unbinding of L eishmania ( L .) amazonensis CPB derived-epitopes from H2 MHC class I proteins

Brandt, Artur M. L., Batista, Paulo Ricardo, Souza-Silva, Franklin, Alves, Carlos Roberto, Caffarena, Ernesto Raul

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2016

Language:

english

File:

PDF, 1.02 MB

english, 2016

4

Structural and dynamic insights into the C-Terminal extension of Cysteine Proteinase B from Leishmania amazonensis

Santos, Deborah Antunes dos, Costa, Mauricio Garcia de Souza, Alves, Carlos Roberto, Caffarena, Ernesto Raul

Journal:

Journal of Molecular Graphics and Modelling

Year:

2016

Language:

english

File:

PDF, 964 KB

english, 2016

5

Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations

Elen Gomes Pereira, Miguel Ângelo Martins Moreira, Ernesto Raúl Caffarena

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 405 KB

english, 2012

6

Predictions Suggesting a Participation of β-Sheet Configuration in the M2 Domain of the P2X7 Receptor: A Novel Conformation?

Teixeira, Pedro Celso Nogueira, de Souza, Cristina Alves Magalhães, de Freitas, Mônica Santos, Foguel, Débora, Caffarena, Ernesto Raul, Alves, Luiz Anastacio

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 1.25 MB

english, 2009

7

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016) - Athens, Greece (17–20 March 2016)] - The influence of the pentose’s pathway of the Clostridium Acetobutylicum on the production of butanol: Insights from mathematical modeling

Soares, Rafael Ferreira, da Silva, Fabrício Alves Barbosa, Guimarães, Ana Carolina Ramos, Caffarena, Ernesto Raul

Year:

2016

Language:

english

File:

PDF, 308 KB

english, 2016

8

Elastic properties, Young's modulus determination and structural stability of the tropocollagen molecule: a computational study by steered molecular dynamics

Alicia Claudia Lorenzo, Ernesto Raúl Caffarena

Journal:

Journal of Biomechanics

Year:

2005

Language:

english

File:

PDF, 403 KB

english, 2005

9

Stochastic molecular dynamics of peanut lectin PNA complex with T-antigen disaccharide

Ernesto R. Caffarena, J. Raúl Grigera, Paulo M. Bisch

Journal:

Journal of Molecular Graphics and Modelling

Year:

2002

Language:

english

File:

PDF, 695 KB

english, 2002

10

Shared Binding Mode of Perrottetinene and Tetrahydrocannabinol Diastereomers inside the CB1 Receptor May Incentivize Novel Medicinal Drug Design: Findings from an in Silico Assay

Reis, Matheus Henrique, Antunes, Deborah, Santos, Lucianna H. S., GuimarÃ£es, Ana Carolina Ramos, Caffarena, Ernesto Raul

Journal:

ACS Chemical Neuroscience

Year:

2020

File:

PDF, 4.32 MB

2020

11

Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors

Santos, Lucianna Helene, Ferreira, Rafaela Salgado, Caffarena, Ernesto Raúl

Journal:

Memórias do Instituto Oswaldo Cruz

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

12

Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing

Samuel Silva da Rocha Pita, Tácio Vinício Amorim Fernandes, Ernesto Raul Caffarena, Pedro Geraldo Pascutti

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 267 KB

english, 2008

13

Boosting Docking-based Virtual Screening with Deep Learning

Pereira, Janaina Cruz, Caffarena, Ernesto Raúl, dos Santos, Cicero Nogueira

Journal:

Journal of Chemical Information and Modeling

Year:

2016

Language:

english

File:

PDF, 1.88 MB

english, 2016

14

Water behavior in the neighborhood of hydrophilic and hydrophobic membranes: Lessons from molecular dynamics simulations

Osvaldo Chara, Andrés N. McCarthy, C. Gastón Ferrara, Ernesto R. Caffarena, J. Raúl Grigera

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2009

Language:

english

File:

PDF, 737 KB

english, 2009

15

On the hydrogen bond structure of water at different densities

Ernesto R. Caffarena, J.Raúl Grigera

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2004

Language:

english

File:

PDF, 175 KB

english, 2004

16

Pressure effect on micellization of non-ionic surfactant Triton X-100

Espinosa, Yanis R., Caffarena, Ernesto R., Martínez, Yanina Berrueta, Grigera, J. Raúl

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.78 MB

english, 2018

17

Caracterização do envelhecimento populacional no município do Rio de Janeiro: contribuições para políticas públicas sustentáveis

Alves, Davi da Silveira Barroso, Barbosa, Maria Tereza Serrano, Caffarena, Ernesto Raúl, Silva, Alexandre Sousa da

Journal:

Cadernos Saúde Coletiva

Year:

2016

File:

PDF, 1.33 MB

2016

18

Effects of the Q80K Polymorphism on the Physicochemical Properties of Hepatitis C Virus Subtype 1a NS3 Protease

Peres-da-Silva, Allan, Antunes, Deborah, Quintanilha Torres, André Luiz, Caffarena, Ernesto Raul, Lampe, Elisabeth

Journal:

Year:

2019

Language:

english

File:

PDF, 8.30 MB

english, 2019

19

Hydration properties of xylitol: computer simulation

Manuel Carlevaro, Ernesto R Caffarena, J.Raúl Grigera

Journal:

International Journal of Biological Macromolecules

Year:

1998

Language:

english

File:

PDF, 256 KB

english, 1998

20

PLAUSIBLE BINDING MODE OF THE ACTIVE α4β1 ANTAGONIST, MK-0617, DETERMINED BY DOCKING AND FREE ENERGY CALCULATIONS

CARLEVARO, C. MANUEL, MARTINS-DA-SILVA, JOÃO HERMÍNIO, SAVINO, WILSON, CAFFARENA, ERNESTO RAÚL

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 469 KB

english, 2013

21

Megazol and its bioisostere 4H-1,2,4-triazole: comparing the trypanocidal, cytotoxic and genotoxic activities and their in vitro and in silico interactions with the Trypanosoma brucei nitroreductase enzyme

Carvalho, Alcione Silva de, Salomão, Kelly, Castro, Solange Lisboa de, Conde, Taline Ramos, Zamith, Helena Pereira da Silva, Caffarena, Ernesto Raúl, Hall, Belinda Suzette, Wilkinson, Shane Robert, Bo

Journal:

Memórias do Instituto Oswaldo Cruz

Year:

2014

Language:

english

File:

PDF, 804 KB

english, 2014

22

Conformational and dynamical properties of the niruriside in aqueous solution: a molecular dynamics approach

Ernesto Raúl Caffarena, Alicia Claudia Lorenzo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 500 KB

english, 2005

23

Unraveling RNA dynamical behavior of TPP riboswitches: a comparison between Escherichia coli and Arabidopsis thaliana

Antunes, Deborah, Jorge, Natasha Andressa Nogueira, Garcia de Souza Costa, Mauricio, Passetti, Fabio, Caffarena, Ernesto Raul

Journal:

Scientific Reports

Year:

2019

Language:

english

File:

PDF, 7.75 MB

english, 2019

24

Analysis of α4 β1integrin specific antagonists binding modes: structural insights by molecular docking, molecular dynamics and linear interaction energy method for free energy calculations

Silva, João Hermínio Martins da, Dardenne, Laurent Emmanuel, Savino, Wilson, Caffarena, Ernesto Raul

Journal:

Journal of the Brazilian Chemical Society

Year:

2010

File:

PDF, 708 KB

2010

25

In silico analysis of the V66M variant of human BDNF in psychiatric disorders: An approach to precision medicine

De Oliveira, Clara Carolina Silva, Pereira, Gabriel Rodrigues Coutinho, De Alcantara, Jamile Yvis Santos, Antunes, Deborah, Caffarena, Ernesto Raul, De Mesquita, Joelma Freire, de Brevern, Alexandre G

Journal:

Year:

2019

Language:

english

File:

PDF, 6.84 MB

english, 2019

26

Glass transition in aqueous solutions of glucose. Molecular dynamics simulation

Ernesto R. Caffarena, J.Raul Grigera

Journal:

Carbohydrate Research

Year:

1997

Language:

english

File:

PDF, 698 KB

english, 1997

27

Structural insights into leishmanolysins encoded on chromosome 10 of Leishmania (Viannia) braziliensis

Sutter, Amanda, Antunes, Deborah, Silva-Almeida, Mariana, Costa, Maurício Garcia de Souza, Caffarena, Ernesto Raul

Journal:

Memórias do Instituto Oswaldo Cruz

Year:

2017

Language:

english

File:

PDF, 6.40 MB

english, 2017

28

Insights into the Mechanism of Ethionamide Resistance in Mycobacterium tuberculosis through an in silico Structural Evaluation of EthA and Mutants Identified in Clinical Isolates

de Souza, Vinicius Carius, Antunes, Deborah, Santos, Lucianna H.S., Goliatt, Priscila Vanessa Zabala Capriles, Caffarena, Ernesto Raul, GuimarÃ£es, Ana Carolina Ramos, GalvÃ£o, Teca Calcagno

Journal:

Year:

2020

File:

PDF, 3.44 MB

2020

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