Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

著者: de Oliveira, Osmair Vital, Rocha, Gerd B., Paluch, Andrew S., Costa, Luciano T.
出版年 J Biomol Struct Dyn (2020)

Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium

著者: Filho, Manoel A. M., Dutra, José Diogo L., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
出版事項 2014

RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium

著者: Dutra, José Diogo L., Filho, Manoel A. M., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
出版年 PLoS One (2015)

Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium

著者: Filho, Manoel A. M., Dutra, José Diogo L., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
出版年 PLoS One (2016)

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

著者: Dutra, José Diogo L., Filho, Manoel A. M., Rocha, Gerd B., Freire, Ricardo O., Simas, Alfredo M., Stewart, James J. P.
出版事項 2013

NAMD goes quantum: An integrative suite for QM/MM simulations

著者: Melo, Marcelo C. R., Bernardi, Rafael C., Rudack, Till, Scheurer, Maximilian, Riplinger, Christoph, Phillips, James C., Maia, Julio D. C., Rocha, Gerd B., Ribeiro, João V., Stone, John E., Neese, Frank, Schulten, Klaus, Luthey-Schulten, Zaida
出版年 Nat Methods (2018)

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

著者: Rocha, Rafael E. O., Chaves, Elton J. F., Fischer, Pedro H. C., Costa, Leon S. C., Grillo, Igor Barden, da Cruz, Luiz E. G., Guedes, Fabiana C., da Silveira, Carlos H., Scotti, Marcus T., Camargo, Alex D., Machado, Karina S., Werhli, Adriano V., Ferreira, Rafaela S., Rocha, Gerd B., de Lima, Leonardo H. F.
出版年 J Biomol Struct Dyn (2021)