Physics and Astronomy Colloquium: Steven Dajnowicz, Ph.D.

Steven Dajnowicz, Ph.D. , University of Toledo, Assistant Professor Department Chemistry and Biochemistry, School of Interdisciplinary Data Science Development of Next Generation Force Fields to Enable Drug Discovery and Material Science For decades, atomistic force fields have been the primary workhorse for modeling protein-ligand interactions, and force fields for both proteins and small molecules have steadily matured to approach chemical accuracy. However, traditional parameterization methods remain too cumbersome to extend readily to new areas of chemical space. New strategies are needed that balance high accuracy with computational efficiency so that simulations can guide design decisions across diverse applications. To address this Bottleneck, new functional forms and machine learning approaches were developed at Schrödinger to extend force field coverage to complex chemical environments. This talk presents that work on modeling coordination complexes and liquid electrolytes, highlighting how these methods can aid the design of both metalloenzyme inhibitors and high-performance lithiumion batteries. Free and open to the public - Hosted by Professor Donghui Zhao Refreshments will be served 30 minutes prior- MH 1005 Lobby