Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations. - Luan Carvalho Martins; Pedro Henrique Monteiro Torres; Renata Barbosa de Oliveira; Pedro Geraldo Pascutti; Elio A. Cino; Rafaela Salgado Ferreira (J. Comput. Aided Mol. Des., 2018)

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)

Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus. - Philipe Oliveira Fernandes; Anna Letícia Teotonio Dias; Valtair Severino dos Santos Júnior; Mateus Sá Magalhães Serafim; Yamara Viana Sousa; Gustavo Claro Monteiro; Isabel Duarte Coutinho; Marilia Valli; Marina Mol Sena Andrade Verzola; Flaviano Melo Ottoni; Rodrigo Maia de Pádua; Fernando Bombarda Oda; et al. (J. Chem. Inf. Model., 2024)