We are interested in the following aspects of Computational Chemistry/Biology Research:
Applications. Of particular interest to us is the quantum mechanical nature of various enzymatic/catalytic reactions, energetics of solvation and binding, and excited state processes such as chemiluminesence and bioluminescence.
Theories and Softwares. We work to advance the accuracy and affordability of quantum mechanical, molecular mechanical, and multi-scale calculations for chemical and biochemical research, and we strive to improve the software accessibility and usability through contributing to CHARMMing, Q-Chem and other software packages.
Research keywords: Enzymatic reactions; bioluminescence; chemiluminescence; multi-scale modeling algorithms; quantum chemistry methods