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

od de Oliveira, Osmair Vital, Rocha, Gerd B., Paluch, Andrew S., Costa, Luciano T.
izdano v J Biomol Struct Dyn (2020)

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

od Filho, Manoel A. M., Dutra, José Diogo L., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
Izdano 2014

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

od Dutra, José Diogo L., Filho, Manoel A. M., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
izdano v PLoS One (2015)

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

od Filho, Manoel A. M., Dutra, José Diogo L., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
izdano v PLoS One (2016)

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

od Dutra, José Diogo L., Filho, Manoel A. M., Rocha, Gerd B., Freire, Ricardo O., Simas, Alfredo M., Stewart, James J. P.
Izdano 2013

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

od 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
izdano v 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

od 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.
izdano v J Biomol Struct Dyn (2021)