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

di de Oliveira, Osmair Vital, Rocha, Gerd B., Paluch, Andrew S., Costa, Luciano T.
Pubblicato in J Biomol Struct Dyn (2020)

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

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

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

di Dutra, José Diogo L., Filho, Manoel A. M., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
Pubblicato in PLoS One (2015)

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

di Filho, Manoel A. M., Dutra, José Diogo L., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
Pubblicato in PLoS One (2016)

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

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

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

di 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
Pubblicato in 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

di 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.
Pubblicato in J Biomol Struct Dyn (2021)