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Precise Understanding of Chemical and Biochemical Reactions From First Principles

Presented by Dr. Chenghan Li

Abstract:
First-principles simulations have long promised a microscopic understanding of chemical reactions in complex biomolecular environments. However, achieving accurate and reliable insights requires overcoming significant computational challenges. This talk will highlight key developments in quantum theory and enhanced sampling techniques that address these challenges. I will demonstrate how these advances enable simulations to provide direct and valuable insights into the selectivity mechanism of a proton channel and the catalytic mechanism of an enzyme. Finally, I will discuss the potential of physics-constrained data-driven approaches to enable more precise simulations of biomolecular reactions in the future.