Cellulose-Builder: A toolkit for building crystalline structures of cellulose. - Thiago C. F. Gomes; Munir S. Skaf (J. Comput. Chem., 2012)

Provenance-Based Retrieval: Fostering Reuse and Reproducibility Across Scientific Disciplines. - Lucas Augusto Montalvão Costa Carvalho; Rodrigo L. Silveira; Caroline S. Pereira; Munir S. Skaf; Claudia Bauzer Medeiros (IPAW, 2016)

High performance collision cross section calculation - HPCCS. - Leandro Zanotto; Gabriel Heerdt; Paulo C. T. Souza; Guido Araujo; Munir S. Skaf (J. Comput. Chem., 2018)

Using OpenMP to Detect and Speculate Dynamic DOALL Loops. - Bruno Chinelato Honorio; João P. L. de Carvalho; Munir S. Skaf; Guido Araujo (IWOMP, 2020)

QM/MM Simulations of Enzymatic Hydrolysis of Cellulose: Probing the Viability of an Endocyclic Mechanism for an Inverting Cellulase. - Caroline S. Pereira; Rodrigo L. Silveira; Munir S. Skaf (J. Chem. Inf. Model., 2021)

Ion-Molecule Collision Cross-Section Simulation using Linked-cell and Trajectory Parallelization. - Samuel Cajahuaringa; Leandro N. Zanotto; Daniel L. Z. Caetano; Sandro Rigo; Hervé Yviquel; Munir S. Skaf; Guido Araujo (SBAC-PAD, 2022)

MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular Assemblies. - Samuel Cajahuaringa; Daniel L. Z. Caetano; Leandro N. Zanotto; Guido Araujo; Munir S. Skaf (J. Chem. Inf. Model., 2023)

Ion-molecule collision cross-section calculations using trajectory parallelization in distributed systems. - Samuel Cajahuaringa; Leandro N. Zanotto; Sandro Rigo; Hervé Yviquel; Munir S. Skaf; Guido Araujo (J. Parallel Distributed Comput., 2024)

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)

Computational Insights into Glucose Tolerance and Stimulation in a Family 1 β-glucosidase. - Artur H. S. Dias; Munir S. Skaf; Rodrigo L. Silveira (J. Chem. Inf. Model., 2025)