Skaf Lab

Computational Biophysical Chemistry
Institute of Chemistry · University of Campinas (UNICAMP) · Brazil

Meet the Team Our Research

About the Group

We are a computational chemistry research group at the Institute of Chemistry (IQ), University of Campinas (Unicamp), Brazil. Our work focuses on understanding molecular-level phenomena in biological and chemical systems through molecular dynamics simulations and theoretical methods.

Our research spans enzymes, proteins, nanomaterials, cellulose, and liquids — with the goal of connecting molecular structure to macroscopic properties and biological function.

We are part of the CEPID/FAPESP Center for Computing in Engineering and Sciences.

Affiliated with & supported by
Unicamp Instituto de Química, Unicamp FAPESP CEPID/CCES

Research Lines

Jan 1, 2024
Molecular Dynamics Simulations

Development and application of MD simulations to study complex biological and chemical systems at the atomic level.

Jan 1, 2024
Cellulose & Biomass Degradation

Computational study of enzymatic cellulose degradation for bioenergy and bioproducts applications.

Jan 1, 2024
Proteins & Enzyme Mechanisms

Computational investigation of protein structure, dynamics, and catalytic mechanisms using MD simulations and free energy methods.

Recent Publications

Matheus V. Damasceno de Oliveira, G Calandrini, CG da Silva de Souza, Munir S. Skaf, et al. (2026). Molecular Dynamics Insights into the Biodegradation of Synthetic Polymers by Moniliophthora roreri Cutinases. Journal of Chemical Information and Modeling, 66(7), 4085-4100.

DOI

Artur Hermano Sampaio Dias, Munir S. Skaf, Rodrigo Leandro Silveira (2025). Computational Insights into Glucose Tolerance and Stimulation in a Family 1 beta-glucosidase. Journal of Chemical Information and Modeling, 65(13), 7102-7112.

DOI

Clauber Henrique Souza da Costa, CAB de Freitas, Alberto M. dos Santos, Munir S. Skaf, et al. (2025). Conformational dynamics and binding interactions of SARS-CoV-2 spike protein variants: Omicron, XBB.1.9.2, and EG.5. Journal of Chemical Information and Modeling, 65(14), 7651-7667.

DOI

H Ehrlich, I Miksik, MV Tsurkan, P Simon, F Porzucek, Munir S. Skaf, et al. (2025). Discovery of mammalian collagens I and III within ancient poriferan biopolymer spongin. Nature Communications, 16(1), 2515.

DOI

Clauber Henrique Souza da Costa, V Bonatto, HBT Santos, CGS Souza, CA Montanari, Munir S. Skaf, et al. (2025). Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease. Protein Science, 34(10), e70283.

DOI

See all publications

Software & Tools

Jan 1, 2024
Cellulose-Builder

Toolkit for building crystalline structures of cellulose for molecular dynamics simulations.

Jan 1, 2024
HPCCS

High Performance Collision Cross Section calculator for molecular ions using the Trajectory Method.

GitHub

Contact