Lu Wang

Mentors: Steven Boxer and Tom Markland

Biography

Lu received her Bachelor’s degree in Chemistry from Nanjing University, China in 2007. She worked in Prof. James L. Skinner’s research group at the University of Wisconsin-Madison and completed her Ph. D. studies in 2012. Her graduate work focused on developing and applying theoretical vibrational spectroscopy to probe protein structure and dynamics. She joined the Markland group in September 2012 and is currently working on elucidating the quantum nature of hydrogen bond networks in biological systems.

Research Summary

My research focuses on probing the quantum nature of hydrogen bond networks in biological systems. Specifically, I am working in close collaboration with Prof. Steven Boxer’s research group on the enzyme ketosteroid isomerase (KSI). By invoking a novel theoretical approach combining path integral quantum mechanics simulations and electronic structure calculations, I have been able to identify how hydrogen bond network formed by KSI facilitates quantum delocalization of protons in the active site, which greatly stabilizes a deprotonated tyrosine residue and leads to a 10,000 fold increase in its acid dissociation constant. The close collaboration with the Boxer lab will enable rapid elucidation of experimental observations by simulation and might shed light on the origin of KSI’s remarkable catalytic efficiency.