Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis. - Luis Guimarães; Natália F. Silva; Anderson Miyoshi; Maria P. C. Schneider; Artur Silva; Vasco Ariston de Carvalho Azevedo; Davi S. B. Brasil; Jerônimo Lameira; Cláudio Nahum Alves (Comput. Biol. Medicine, 2012)

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)

Analysis of the structure of calpain-10 and its interaction with the protease inhibitor SNJ-1715. - Ronaldo Correia da Silva; Nelson Alberto N. de Alencar; Cláudio Nahum Alves; Jerônimo Lameira (Comput. Biol. Medicine, 2013)

In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity. - João Marcos Galúcio; Elton Figueira Monteiro; Deivid Almeida de Jesus; Clauber Henrique Costa; Raissa Caroline Siqueira; Gabriela Bianchi dos Santos; Jerônimo Lameira; Kauê Santana da Costa (Comput. Biol. Chem., 2019)

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity. - Elnaz Aledavood; Gleiciane Moraes; Jerônimo Lameira; Ana Castro; F. Javier Luque; Carolina Estarellas (J. Chem. Inf. Model., 2019)

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. - Clauber Henrique Costa; Vinícius Bonatto; Alberto M. dos Santos; Jerônimo Lameira; Andrei Leitão; Carlos Alberto Montanari (J. Chem. Inf. Model., 2020)

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)

Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. - Vinícius Bonatto; Anwar Shamim; Fernanda dos R. Rocho; Andrei Leitão; F. Javier Luque; Jerônimo Lameira; Carlos Alberto Montanari (J. Chem. Inf. Model., 2021)

Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. - Alberto M. dos Santos; Amanda Ruslana Santana Oliveira; Clauber Henrique Costa; Peter W. Kenny; Carlos Alberto Montanari; Jaldyr de Jesus G. Varela; Jerônimo Lameira (J. Chem. Inf. Model., 2022)

Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism. - Luan Carvalho Martins; Renata Barbosa de Oliveira; Jerônimo Lameira; Rafaela Salgado Ferreira (J. Chem. Inf. Model., 2023)

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)