Gerd Bruno Rocha (Gerd B Rocha)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 13

Top Venues

Journal of molecular modeling

Journal of chemical information and modeling

Journal of biomolecular structure & dynamics

Nature methods

Federal University of Paraíba

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Federal University of Paraíba Jan 30 2006

Brazil

Professor :: Department of Chemistry

Publications

Igor B Grillo, Gabriel A Urquiza-Carvalho, Gerd Bruno Rocha
Quantum chemical descriptors based on semiempirical methods for large biomolecules. The Journal of chemical physics 158 (20) (2023)
Poliana Gomes da Silva, Elton José Ferreira Chaves, Tania Maria Sarmento Silva, Gerd Bruno Rocha, Willyenne Marília Dantas, Ronaldo Nascimento de Oliveira, Lindomar José Pena
Antiviral Activity of Flavonoids from Geopropolis of the Brazilian Jandaira Bee against Zika and Dengue Viruses. Pharmaceutics 15 (10) (2023)
José Cícero Alves Silva, Elton José Ferreira Chaves, Gabriel Aires Urquiza de Carvalho, Gerd Bruno Rocha
Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics. Journal of molecular modeling 28 (4) (2022)
Elton José Ferreira Chaves, Luiz Eduardo Gomes da Cruz, Itácio Queiroz Mello Padilha, Carlos Henrique da Silveira, Demetrius Antônio Machado Araujo, Gerd Bruno Rocha
Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics. Journal of biomolecular structure & dynamics (2021)
Rafael E O Rocha, Elton José Ferreira Chaves, Pedro H C Fischer, Leon S C Costa, Igor Barden Grillo, Luiz E G da Cruz, Fabiana C Guedes, Carlos Henrique da Silveira, Marcus Tullius Scotti, Alex D Camargo, Karina S Machado, Adriano V Werhli, Rafaela S Ferreira, Gerd Bruno Rocha, Leonardo Henrique França de Lima
A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers. Journal of biomolecular structure & dynamics (2021)
Julio Daniel Carvalho Maia, Lucidio Dos Anjos Formiga Cabral, Gerd Bruno Rocha
GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems. Journal of molecular modeling 26 (11) (2020)
Igor Barden Grillo, José Fernando Ruggiero Bachega, Luis Fernando S M Timmers, Rafael A Caceres, Osmar Norberto de Souza, Martin J Field, Gerd Bruno Rocha
Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors. Journal of molecular modeling 26 (11) (2020)
Igor Barden Grillo, Gabriel A Urquiza-Carvalho, Elton José Ferreira Chaves, Gerd Bruno Rocha
Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. Journal of computational chemistry 41 (9) (2020)
Igor Barden Grillo, Gabriel A Urquiza-Carvalho, José Fernando Ruggiero Bachega, Gerd Bruno Rocha
Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors. Journal of chemical information and modeling 60 (2) (2020)
Igor Barden Grillo, Gabriel A Urquiza-Carvalho, Gerd Bruno Rocha
PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules. Journal of chemical information and modeling 60 (12) (2020)
Elton J F Chaves, Itácio Q M Padilha, Demétrius A M Araújo, Gerd Bruno Rocha
Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work. Journal of chemical information and modeling 58 (6) (2018)
Marcelo Cardoso Dos Reis Melo, Rafael C Bernardi, Till Rudack, Maximilian Scheurer, Christoph Riplinger, James C Phillips, Julio D C Maia, Gerd Bruno Rocha, João V Ribeiro, John E Stone, Frank Neese, Klaus Schulten, Zaida Luthey-Schulten
NAMD goes quantum: an integrative suite for hybrid simulations. Nature methods 15 (5) (2018)
Higo de Lima Bezerra Cavalcanti, Gerd Bruno Rocha
Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods. Journal of molecular modeling 23 (12) (2017)

Gerd Bruno Rocha.css-eqlu8i{font-size:small;padding-left:4px;} (Gerd B Rocha)

Publication Activity (10 Years)

Top Topics

Top Venues

Gerd Bruno Rocha (Gerd B Rocha)