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

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

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

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

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

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

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

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

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

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

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

le 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
Foilsithe 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

le 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.
Foilsithe in J Biomol Struct Dyn (2021)