Math Modeling Seminar: Physics-based simulations as drug discovery tools
Math Modeling Seminar
Physics-based simulations as drug discovery tools
Dr. Emiliano Brini
Assistant Professor
School of Chemistry and Materials Science
Rochester Institute of Technology
You may attend this lecture in person at 2305 Gosnell Hall or virtually via Zoom.
If you’d like to attend virtually, you may register here for Zoom link.
Abstract:
The first two steps in the process of rational drug design are (1) determining the structure of a target protein and (2) screening a series of compounds to identify the ones that best bind to the target. Predicting the structure of a protein means determining its most stable conformation. Identifying the best set of binders means identifying the molecules that bind to the protein more stably. Free energy is the physical quantity that describes the stability of chemical and biological systems. Physics-based simulations offer a principled way to estimate free energies, but most simulation approaches are too slow to sample the vast conformational space of protein systems. To get around this limitation, we developed MELD (Modelling Employing Limited Data), a Bayesian framework that leverages external information to reduce the conformational space of the system. In this talk, I will show how MELD leverages information from machine learning to predict the structure of proteins and how we use the MELD framework to compare the binding affinity of ligands.
Speaker Bio:
Professor Brini got his BS and MS in chemistry at the University of Bologna (Italy). He earned his Ph.D. in physical chemistry at the TU Darmstadt (Germany). He then moved to the US to work as a postdoc first and as a research scientist later in the group of Ken Dill at Stony Brook University (NY). He is now an assistant professor of physical chemistry at RIT. The research in his group focuses on developing new computational tools to characterize the free energy landscape of biologically relevant systems like protein-protein interactions and protein-drug binding. He is also interested in exploring new ways to port these tools to characterize materials' properties. Read more here.
Intended Audience:
Undergraduates, graduates, and experts. Those with interest in the topic.
The Math Modeling Seminar will recur each week throughout the semester on the same day and time. Find out more about upcoming speakers on the Mathematical Modeling Seminar Series webpage.
To request an interpreter, please visit myaccess.rit.edu
Event Snapshot
When and Where
Who
Open to the Public
Interpreter Requested?
No