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)

Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions. - Gabriel Aires Urquiza-Carvalho; Gerd Bruno Rocha; Rafael López (J. Comput. Chem., 2018)

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)

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)

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)