Zhongyue Yang, Ph.D., from Massachusetts Institute of Technology, is a candidate for a faculty position in the Department of Chemistry, part of the cluster hiring initiative in the BioInspired Institute.

Abstract: The advancement of computational methods and techniques has boosted the understanding and prediction of the chemical transformations in complex systems. In this talk,
I will first present the development of a quantum mechanics/molecular mechanics (QM/MM) method, environment-perturbed transition state sampling, to simulate kinetic barriers and quasi-classical trajectories for chemical reactions in solvent and in enzymes. I will discuss the applications of the method to study the time-resolved mechanisms of the water-accelerated Diels–Alder reactions and the SpnF enzyme-catalyzed Diels–Alder reactions. In addition, I will introduce a GPU-accelerated large-scale quantum mechanics technique. Particularly, I will describe how this new technique enables the development of a computational method to quantify the entropy and enthalpy for a mechanically-interlocked molecular switch, lasso peptide Benenodin-1.

Refreshments before the seminar at 3:45 pm.