Seminar by Dr. Alice Walker

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Date: November 9, 2021
Time: 3:30 p.m. - 4:30 p.m.
Location: Virtual event
Category: Seminar

Theoretical biochemistry: discovery and prediction through simulations of complex and excited state systems

Theoretical biochemistry works to understand biochemical mechanisms on various scales, including protein structure-function relationships, atomic-level dynamics and chemical reactions. With improvements in computational power and algorithmic efficiency, it becomes possible to study enzymes on a larger scale and with more accurate theoretical tools. We examine three cases that bridge the gap between what’s accessible experimentally and what’s possible computationally: connecting large scale genomic and disease data with atomistic molecular dynamics simulations of ALKBH7, determining protein structure that affects the photoisomerization dynamics of green fluorescent protein, and the excited-state dynamics of a pyranine photoacid in water. Taken together, these show some of the possibilities for the application of theoretical chemistry to create a feedback cycle between theoretical predictions and experimental validation.  

Bio:

Alice R. Walker is an assistant professor at Wayne State University. She performed her postdoctoral research at Stanford University and the SLAC National Accelerator Laboratory. She received her Ph.D. in physical chemistry from the University of North Texas, on the topic of theoretical investigations of biomolecules with combined quantum and molecular mechanical methods. Her work at Stanford has focused on simulations of photoactive proteins and excited state dynamics of small molecules.  Alice’s research applies a number of theoretical methods, including classical sampling and dynamics, combined quantum and molecular mechanics, and multireference electronic structure to explain experimental observables and work towards prediction of new, controllable features for rational design of light-activated biochemical systems.

Website: https://arwalkerlab.github.io/people/

Contact

Zhixian Zhou
3135772751
zxzhou@wayne.edu

Cost

Free
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