Gerd Bruno Rocha

According to our database, Gerd Bruno Rocha authored at least 10 papers between 2005 and 2020.

Collaborative distances:

• Dijkstra number of six.
• Erdős number of five.

2020

PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules.

Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, Gerd Bruno Rocha

J. Chem. Inf. Model., 2020

Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors.

Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, José Fernando Ruggiero Bachega, Gerd Bruno Rocha

J. Chem. Inf. Model., 2020

Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems.

Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, Elton José Ferreira Chaves, Gerd Bruno Rocha

J. Comput. Chem., 2020

2018

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

Elton José Ferreira Chaves, Itácio Q. M. Padilha, Demétrius A. M. Araújo, Gerd Bruno Rocha

J. Chem. Inf. Model., 2018

Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions.

Gabriel Aires Urquiza-Carvalho, Gerd Bruno Rocha, Rafael López

J. Comput. Chem., 2018

2016

Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets.

Gabriel Aires Urquiza-Carvalho, Wallace Duarte Fragoso, Gerd Bruno Rocha

J. Comput. Chem., 2016

2015

A topological assessment of the electronic structure of mesoionic compounds.

Italo Curvelo Anjos, Gerd Bruno Rocha

J. Comput. Chem., 2015

2007

Cerium (III) Complexes Modeling with Sparkle/PM3.

Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha

Proceedings of the Computational Science - ICCS 2007, 7th International Conference, Beijing, China, May 27, 2007

2006

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

Gerd Bruno Rocha, Ricardo Oliveira Freire, Alfredo Mayall Simas, James J. P. Stewart

J. Comput. Chem., 2006

2005

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III).

Ricardo Oliveira Freire, Gerd Bruno Rocha, Alfredo Mayall Simas

J. Comput. Chem., 2005