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G

Gerd B. Rocha

universidade federal da paraiba

25H-index
108Paper Count
3.1KCitation Count
Published Papers 35
Publication Date
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In Silico Structural Insights and Potential Inhibitor Identification Based on the Benzothiazole Core for Targeting Leishmania major Pteridine Reductase 1
errACS OMEGA
IF4.3
err2024-12-20
err0
errOAAI
errViana, Jessika de O.; Weber, Karen C.; da Cruz, Luiz E. G.; Santos, Rhayane de O.; Rocha, Gerd B.; Jordao, Alessandro K.; Barbosa, Euzebio G.
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1,2,4-Oxadiazole Derivatives: Physicochemical Properties, Antileishmanial Potential, Docking and Molecular Dynamic Simulations of Leishmania infantum Target Proteins
errMOLECULES
IF4.6
err2024-09-30
err0
errOAAI
errBarbosa, Deyzi C. S.; Holanda, Vanderlan N.; Lima, Elton M. A.; Cavalcante, Marton K. A.; Brelaz-de-Castro, Maria Carolina A.; Chaves, Elton J. F.; Rocha, Gerd B.; Silva, Carla J. O.; Oliveira, Ronaldo N.; Figueiredo, Regina C. B. Q.
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Deep learning for discriminating non-trivial conformational changes in molecular dynamics simulations of SARS-CoV-2 spike-ACE2
errSCIENTIFIC REPORTS
IF3.9
err2024-09-30
err0
errOAAI
errdos Santos, Lucas Moraes; de Mendonca, Jose Gutembergue; Lobo, Yan Jeronimo Gomes; de Lima, Leonardo Henrique Franca; Rocha, Gerd Bruno; de Melo-Minardi, Raquel C.
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Impact of alkyl chains, electron donor substituents and acidic group on aggregation-induced emission of carboxylic acid functionalized quinoxalines
errJOURNAL OF MOLECULAR STRUCTURE
IF4.7
err2024-03-01
err2
PREAI
errde Araujo, Lidiane Gomes; Silva, Welisson de Pontes; -Junior, Claudio Gabriel Lima; de Mendonca, Jose Gutembergue; Rocha, Gerd B.; Vaz, Boniek Gontijo; dos Santos, Gabriel Franco; Lima-Junior, Claudio Gabriel; Cristiano, Rodrigo
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Antiviral Activity of Flavonoids from Geopropolis of the Brazilian Jandaira Bee against Zika and Dengue Viruses
errPHARMACEUTICS
IF5.5
err2023-10-19
err3
errOAAI
errda Silva, Poliana Gomes; Chaves, Elton Jose Ferreira; Silva, Tania Maria Sarmento; Rocha, Gerd Bruno; Dantas, Willyenne Marilia; de Oliveira, Ronaldo Nascimento; Pena, Lindomar Jose
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Quantum chemical descriptors based on semiempirical methods for large biomolecules
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-24
err7
PREAI
errGrillo, Igor B.; Urquiza-Carvalho, Gabriel A.; Rocha, Gerd B.
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Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives
errJOURNAL OF MOLECULAR STRUCTURE
IF4.7
err2021-11-01
err22
PREAI
errKaya, Yeliz; Ercag, Ayse; Serdaroglu, Goncagul; Kaya, Savas; Grillo, Igor Barden; Rocha, Gerd Bruno
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Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors
errACS OMEGA
IF4.3
err2021-03-23
err10
errOAAI
errRocha-Santos, Acassio; Ferreira Chaves, Elton Jose; Grillo, Igor Barden; de Freitas, Amanara Souza; Machado Araujo, Demetrius Antonio; Rocha, Gerd Bruno
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PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-11-13
err8
PREAI
errGrillo, Igor Barden; Urquiza-Carvalho, Gabriel A.; Rocha, Gerd Bruno
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Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2020-01-20
err13
PREAI
errGrillo, Igor Barden; Urquiza-Carvalho, Gabriel A.; Ferreira Chaves, Elton Jose; Rocha, Gerd Bruno
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Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-01-02
err18
PREAI
errGrillo, Igor Barden; Urquiza-Carvalho, Gabriel A.; Ruggiero Bachega, Jose Fernando; Rocha, Gerd Bruno
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Biotechnological potential of an exo-polygalacturonase of the new strain Penicillium janthinellum VI2R3M: biochemical characterization and clarification of fruit juices
errJOURNAL OF APPLIED MICROBIOLOGY
IF3.2
err2019-10-08
err14
PREAI
errPagnonceli, J.; Rasbold, L. M.; Rocha, G. B.; Silva, J. L. C.; Kadowaki, M. K.; Simao, R. C. G.; Maller, A.
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Synthesis, thermochemical and quantum chemical studies on antimony(III) and bismuth(III) complexes with 2,2′-bipyridine and 1,10-phenanthroline
errTHERMOCHIMICA ACTA
IF3.5
err2019-06-01
err3
PREAI
errSoares Martins, Evandro Paulo; Rocha, Gerd Bruno; Simoni, Jose de Alencar; de Paiva Espinola, Jose Geraldo
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Synthesis, spectroscopic characterization, DFT studies, and preliminary antimicrobial evaluation of new antimony(III) and bismuth(III) complexes derived from 1,3,5-triazine
errJOURNAL OF MOLECULAR STRUCTURE
IF4.7
err2019-05-01
err7
PREAI
errSoares Martins, Evandro Paulo; Lima, Edeltrudes de Oliveira; Martins, Felipe Terra; Araujo de Almeida Vasconcellos, Mario Luiz; Rocha, Gerd Bruno
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errSave
Efficient Algorithm for Expanding Theoretical Electron Densities in Canterakis-Zernike Functions
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2018-10-12
err1
PREAI
errUrquiza-Carvalho, Gabriel A.; Rocha, Gerd B.; Lopez, Rafael
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Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2018-05-11
err12
PREAI
errChaves, Elton J. F.; Padilha, Itacio Q. M.; Araujo, Demetrius A. M.; Rocha, Gerd B.
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errSave
NAMD goes quantum: an integrative suite for hybrid simulations
errNATURE METHODS
IF32.1
err2018-03-26
err159
errOAAI
errMelo, Marcelo C. R.; Bernardi, Rafael C.; Rudack, Till; Scheurer, Maximilian; Riplinger, Christoph; Phillips, James C.; Maia, Julio D. C.; Rocha, Gerd B.; Ribeiro, Joao V.; Stone, John E.; Neese, Frank; Schulten, Klaus; Luthey-Schulten, Zaida
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Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2016-06-01
err8
errOAAI
errUrquiza-Carvalho, Gabriel Aires; Fragoso, Wallace Duarte; Rocha, Gerd Bruno
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A topological assessment of the electronic structure of mesoionic compounds
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2015-07-31
err4
PREAI
errAnjos, Italo Curvelo; Rocha, Gerd Bruno
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RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2014-06-25
err40
PREAI
errFilho, Manoel A. M.; Dutra, Jose Diogo L.; Cavalcanti, Higo L. B.; Rocha, Gerd B.; Simas, Alfredo M.; Freire, Ricardo O.
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Research Directions

The data has not been retrieved yet.
Co-authors
Cooperation Journals
K
Klaus Schulten
H-index: 145 · Papers: 718
F
Frank Neese
H-index: 141 · Papers: 980
J
J. C. Phillips
H-index: 73 · Papers: 330
S
Savaş Kaya
H-index: 69 · Papers: 527
O
Oscar L. Malta
H-index: 59 · Papers: 290
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