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Science and Mathematics

Chemistry Faculty Candidate: Understanding the quantum mechanical effects in biochemical reactions with multiscale simulation

January 28, 2020 at 4:00pm5:00pm EST

Center for Science and Technology (CST), 0-019

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Ruibin Lang, Ph.D., from Stanford University, is a candidate for a faculty position in the Department of Chemistry, part of the cluster hiring initiative in the BioInspired Institute.

Abstract: Chemical reactions are the foundation of life. Two important types of reactions in protein, the proton transport and photochemical reactions, underlie many biological processes associated with human diseases. Understanding the quantum mechanical effects involved in these reactions is essential for drug design, and computer simulation is a necessary tool to achieve this goal. Traditional molecular dynamics simulation methods fail to correctly describe the quantum mechanical nature of the chemical reactions in proteins, and it is essential to develop new simulation techniques to overcome such challenges.

In this talk, I will introduce two novel and powerful computational methods to study chemical reactions in proteins: the multiscale reactive molecular dynamics (MS-RMD) method and the ab initio multiple spawning (AIMS) method. Also, I will talk about using these methods to study the acid activation mechanism of the influenza virus M2 channel, which is a critical drug target for treating influenza disease, and the light activation mechanism of channelrhodopsin 2, which is a widely-used tool in optogenetics. The multiscale simulations reveal interesting aspects of the structure-function relation of these biomolecular systems and provide unique insights into the design principles for flu drugs and optogenetic tools.

Refreshments before the seminar at 3:45 pm.

This event was published on January 13, 2020.

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