NSF REU Student Mateo Contreras Presents Research on De Novo Enzymes

We are proud to highlight the work of Mateo Contreras, an NSF Research Experiences for Undergraduates (REU) student in our group, who successfully presented his research today at the Department of Chemistry’s REU Poster Session.

Summer Research: Simulating New Enzymes

Over the past 10 weeks, Mateo has been working closely with our team to apply molecular dynamics (MD) simulations to study de novo designed enzymes. His project focused on characterizing the structural dynamics and stability of these computationally designed proteins, providing critical data to guide future modifications for enhanced catalytic activity and stereoselectivity.

Building on a Strong Computational Foundation

Mateo joined us from San Diego State University (SDSU), where he had already developed a strong interest in theoretical chemistry. Before coming to Pittsburgh, he gained valuable experience in Dr. Mao’s computational chemistry course at SDSU. There, he explored advanced electronic structure methods, specifically focusing on the ALMO-EDA2 method (the 2nd Generation Absolutely Localized Molecular Orbitals Energy Decomposition Analysis) and its applications in analyzing intermolecular interactions.

Mateo leveraged this background in electronic structure theory to quickly adapt to the challenges of simulating biological systems in our lab.

Congratulations to Mateo on a productive summer and a fantastic poster presentation!