Gerd B Rocha

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

Klaus Schulten, Frank Neese, Maximilian Scheurer, 2018, Nature Methods.

Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work

Gerd B Rocha, Elton J F Chaves, Itácio Q M Padilha, 2018, J. Chem. Inf. Model..

Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexes.

Gerd B Rocha, R. O. Freire, G. Rocha, 2006, The journal of physical chemistry. A.

Structure modeling of trivalent lanthanum and lutetium complexes: Sparkle/PM3.

Gerd B Rocha, Ricardo O Freire, Nivan B da Costa, 2007, The journal of physical chemistry. A.

Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III).

Gerd B Rocha, R. O. Freire, G. Rocha, 2005, Inorganic chemistry.

Sparkle model for AM1 calculation of lanthanide complexes: improved parameters for europium.

Gerd B Rocha, R. O. Freire, G. Rocha, 2004, Inorganic chemistry.

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations

Gerd B Rocha, R. O. Freire, G. Rocha, 2006, Journal of molecular modeling.

Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes.

Gerd B Rocha, Ricardo O Freire, Nivan B da Costa, 2007, Journal of chemical theory and computation.

Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes.

Gerd B Rocha, Ricardo O Freire, Nivan B da Costa, 2006, Journal of chemical theory and computation.