Topic: Perspective on Computer Modeling of Enzymes

Speaker: Prof. Arieh Warshel

Date: Wednesday, October 30, 2024

Time: 9:00 a.m. - 10:00 a.m.

Venue: W201, Administration Building

Language: English

Abstract: 

In this lecture, Professor Arieh Warshel will provide a comprehensive review of the key developments in the field of enzyme computational modeling. To address the scientific question of "how enzymes achieve efficient catalysis," Warshel and other researchers pioneered molecular dynamics and the quantum mechanics/molecular mechanics (QM/MM) hybrid method in the early 1970s. These innovative simulation techniques made it possible to model complex biological molecules, including enzymes.

Notably, using multi-scale computational methods, Professor Warshel and his team introduced the electric field model of enzyme catalysis, which provided theoretical support for understanding the efficiency of enzymes. This approach also allowed them to simulate reaction processes that could not be directly observed through experiments.

In addition, Warshel will discuss the latest advancements in enzyme design by his team and offer insights into future trends in enzyme computational modeling. He highlights the growing importance of integrating physical models with artificial intelligence, which not only accelerates simulation accuracy but also enhances enzyme structure design and functional optimization. The deep fusion of physics-based models with AI will be a critical trend in the future of enzyme computational modeling.

Speaker Profile:

Professor Arieh Warshel, the 2013 Nobel chemistry laureate, the academician of the National Academy of Sciences and an honorary member of the Royal Society of Chemistry, the Distinguished Professor of Chemistry and Biochemistry at the University of Southern California. Prof. Warshel has been the Distinguished Professor at Large at CUHK-Shenzhen and the director of the Warshel Institute for Computational Biology since 2017.

Professor Arieh Warshel has pioneered key approaches for simulating the functions of biological molecules, including introducing molecular dynamics in biology; developing the quantum-mechanical/molecular-mechanical (QM/MM) approach; introducing simulations of enzymatic reactions; pioneering microscopic simulations of electron transfer and proton transfer in solutions and in proteins; pioneering microscopic modeling of electrostatic effects in macromolecules; and introducing simulations of protein folding. In addition, Dr. Warshel and his collaborators recently elucidated the structure-based origin of the vectorial action of molecular machines. The multi-scale molecular simulation method developed by Prof. Warshel has been successfully applied to biomolecular systems and protein reaction mechanisms, and thus won the 2013 Nobel Prize in Chemistry.