SCMS Seminar: Physics-Based Simulation as Drug Discovery Tools

Event Image
Chemistry and Material Science Seminar

Chemistry and Materials Science Seminar
Physics-Based Simulation as Drug Discovery Tools

Dr. Emiliano Brini, Ph.D.

Assistant Professor, Physical Chemistry (RIT)

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 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.


Intended Audience:
Undergraduates, graduates, experts. Those with interest in the topic.

To request an interpreter, please visit

Event Contact: Nathan Eddingsaas |

Nathan Eddingsaas
Event Snapshot
When and Where
January 31, 2023
12:30 pm - 1:45 pm
Room/Location: 1440

Open to the Public

Interpreter Requested?


student experience