Department of Chemistry and Biochemistry Seminar
- Friday, November 13, 2020 at 3:10pm
Dr. Zhongyue Yang from the Dept. of Chemistry, Vanderbilt University will present a seminar titled "Chemical Dynamics of Biomolecules."
The advancement of computational methods and techniques has boosted the evaluation, understanding, prediction, and design of biochemical transformations. In this talk, I will present the development of a quantum mechanics/molecular mechanics (QM/MM) method, environment-perturbed transition state sampling, to simulate time-resolved mechanisms for SpnF enzyme-catalyzed Diels–Alder reactions. I will discuss the use of a GPU-accelerated larger-scale quantum mechanics technique to evaluate the entropy and enthalpy for a mechanically-interlocked molecular switch, lasso peptide Benenodin-1. Finally, I will briefly introduce our ongoing construction of a new enzymology database that integrates structure, kinetics, and simulation data in one place to allow efficient development of data-driven models for functional enzyme discovery.
Dr. Sharon Neufeldt host.
- Department of Chemistry and Biochemistry