Gerd Bruno Rocha - researchr alias

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Viewing Publication 1 - 10 from 10

2020

2018

Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium WorkElton José Ferreira Chaves, Itácio Q. M. Padilha, Demétrius A. M. Araújo, Gerd Bruno Rocha. jcisd, 58(6):1205-1213, 2018. [doi]

Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functionsGabriel Aires Urquiza-Carvalho, Gerd Bruno Rocha, Rafael López. jcc, 39(24):2022-2032, 2018. [doi]

2016

Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy setsGabriel Aires Urquiza-Carvalho, Wallace Duarte Fragoso, Gerd Bruno Rocha. jcc, 37(21):1962-1972, 2016. [doi]

2015

A topological assessment of the electronic structure of mesoionic compoundsItalo Curvelo Anjos, Gerd Bruno Rocha. jcc, 36(25):1907-1918, 2015. [doi]

2007

Cerium (III) Complexes Modeling with Sparkle/PM3Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha. iccS 2007: 312-318 [doi]

2006

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and IGerd Bruno Rocha, Ricardo Oliveira Freire, Alfredo Mayall Simas, James J. P. Stewart. jcc, 27(10):1101-1111, 2006. [doi]

2005

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)Ricardo Oliveira Freire, Gerd Bruno Rocha, Alfredo Mayall Simas. jcc, 26(14):1524-1528, 2005. [doi]

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