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ORCIDGerd Bruno Rocha
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Journal Articles
- 2020
[j9]Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho
, Elton José Ferreira Chaves, Gerd Bruno Rocha:
Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. J. Comput. Chem. 41(9): 862-873 (2020)- [j8]Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, José Fernando Ruggiero Bachega, Gerd Bruno Rocha:
Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors. J. Chem. Inf. Model. 60(2): 578-591 (2020) - [j7]Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, Gerd Bruno Rocha:
PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules. J. Chem. Inf. Model. 60(12): 5885-5890 (2020) - 2018
- [j6]Gabriel Aires Urquiza-Carvalho, Gerd Bruno Rocha, Rafael López:
Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions. J. Comput. Chem. 39(24): 2022-2032 (2018) - [j5]Elton José Ferreira Chaves, Itácio Q. M. Padilha, Demétrius A. M. Araújo, Gerd Bruno Rocha:
Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work. J. Chem. Inf. Model. 58(6): 1205-1213 (2018) - 2016
- [j4]Gabriel Aires Urquiza-Carvalho, Wallace Duarte Fragoso, Gerd Bruno Rocha:
Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets. J. Comput. Chem. 37(21): 1962-1972 (2016) - 2015
- [j3]Italo Curvelo Anjos, Gerd Bruno Rocha:
A topological assessment of the electronic structure of mesoionic compounds. J. Comput. Chem. 36(25): 1907-1918 (2015) - 2006
- [j2]Gerd Bruno Rocha, Ricardo Oliveira Freire, Alfredo Mayall Simas, James J. P. Stewart:
RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comput. Chem. 27(10): 1101-1111 (2006) - 2005
- [j1]Ricardo Oliveira Freire, Gerd Bruno Rocha, Alfredo Mayall Simas:
Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III). J. Comput. Chem. 26(14): 1524-1528 (2005)
Conference and Workshop Papers
- 2007
- [c1]Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha:
Cerium (III) Complexes Modeling with Sparkle/PM3. International Conference on Computational Science (2) 2007: 312-318
Coauthor Index
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