Gerd B. Rocha

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas et al. · Journal of Computational Chemistry · 2006 · 673 citations

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations

Julio D. C. Maia, Gabriel A. Urquiza‐Carvalho, Carlos Peixoto Mangueira et al. · Journal of Chemical Theory and Computation · 2012 · 248 citations

Engineering, Computer Architecture, Gpgpu Programming +21

NAMD goes quantum: an integrative suite for hybrid simulations

Marcelo C. R. Melo, Rafael C. Bernardi, Till Rudack et al. · Nature Methods · 2018 · 234 citations · Full text

Quantum Science, Integrative Suite, Quantum Computing +5

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

Osmair Vital de Oliveira, Gerd B. Rocha, Andrew S. Paluch et al. · Journal of Biomolecular Structure and Dynamics · 2020 · 145 citations · Full text

Sparkle Model for the Calculation of Lanthanide Complexes:  AM1 Parameters for Eu(III), Gd(III), and Tb(III)

Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas · Inorganic Chemistry · 2005 · 135 citations

Engineering, Theoretical Inorganic Chemistry, Computational Chemistry +17