On the protein tyrosine phosphatases. Phosphate esters intrinsic reactivity and computer simulation of the mechanisms of enzymatic reaction (Sobre as proteínas tirosina-fosfatases. Reatividade intrínseca de ésteres de fosfato e simulação computacional dos mecanismos de reação enzimática). - Guilherme Menegon Arantes (2004)

Ligand-Receptor Affinities Computed by an Adapted Linear Interaction Model for Continuum Electrostatics and by Protein Conformational Averaging. - Ariane Nunes-Alves; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2014)

Mechanisms for Flavin-Mediated Oxidation: Hydride or Hydrogen-Atom Transfer? - Felipe Curtolo; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2020)

Combining Free Energy Simulations and NMR Chemical-Shift Perturbation To Identify Transient Cation-π Contacts in Proteins. - André A. O. Reis; Raphael S. R. Sayegh; Sandro R. Marana; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2020)

Modeling the Hydrolysis of Iron-Sulfur Clusters. - Murilo H. Teixeira; Felipe Curtolo; Sofia R. G. Camilo; Martin J. Field; Peng Zheng; Hongbin Li; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2020)

Tunneling and Nonadiabatic Effects on a Proton-Coupled Electron Transfer Model for the Qo Site in Cytochrome bc1. - Sofia R. G. Camilo; Felipe Curtolo; Vanesa V. Galassi; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2021)

Molecular properties and tautomeric equilibria of isolated flavins. - Felipe Curtolo; Guilherme Menegon Arantes (J. Comput. Chem., 2022)

Dissecting Reaction Mechanisms and Catalytic Contributions in Flavoprotein Fumarate Reductases. - Felipe Curtolo; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2023)

Redox-Activated Proton Transfer through a Redundant Network in the Qo Site of Cytochrome bc1. - Guilherme Menegon Arantes (J. Chem. Inf. Model., 2025)

Flexibility and Hydration of the Qo Site Determine Multiple Pathways for Proton Transfer in Cytochrome bc1. - Sofia R. G. Camilo; Guilherme Menegon Arantes (J. Chem. Inf. Model., 2025)