Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives. - Nelson Alberto N. de Alencar; Paulo Robson M. Sousa; José Rogério A. Silva; Jerônimo Lameira; Cláudio Nahum Alves; Sergio Martí; Vicent Moliner (J. Chem. Inf. Model., 2012)

Catalytic Mechanism of L, D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs. - José Rogério A. Silva; Adrian E. Roitberg; Cláudio Nahum Alves (J. Chem. Inf. Model., 2014)

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling. - Paulo R. M. Pereira; Jéssica de O. Araújo; José Rogério A. Silva; Cláudio Nahum Alves; Jerônimo Lameira; Anderson Henrique Lima e Lima (J. Chem. Inf. Model., 2020)

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. - José Rogério A. Silva; Lorenzo Cianni; Deborah Araujo; Pedro Henrique Jatai Batista; Daniela de Vita; Fabiana Rosini; Andrei Leitão; Jerônimo Lameira; Carlos Alberto Montanari (J. Chem. Inf. Model., 2020)

Conformational Dynamics and Binding Interactions of SARS-CoV-2 Spike Protein Variants: Omicron, XBB.1.9.2, and EG.5. - Clauber Henrique Costa; Camila Auad Beltrão de Freitas; Alberto M. dos Santos; Carlos Gabriel da Silva de Souza; José Rogério A. Silva; Jerônimo Lameira; Vicent Moliner; Munir S. Skaf (J. Chem. Inf. Model., 2025)