Research @ PNNL

My current research focuses on understanding reaction mechanisms of bio-catalysts (enzymes) using various atomistic simulations including unbiased/biased MD simulations, QM/MM, DFT, post-Hartree Fock methods. Details about my research project will be updated soon!

Previous Research @ NC State University

My research mainly focused on computation modeling to understand the effect of solvent, surfaces, and structure manipulations on the behavior of biomolecules, which are important factors for many promising applications using biomaterials in nano- and bio-technologies. The goal of my research is (1) to fundamentally understand the mechanisms of bio-molecules’ dynamics under various conditions and (2) to determine the optimal surrounding conditions (i.e. solvent and surface) of bio-molecules, therefore, (3) to give guidance for improving the performances of their laboratorial and industrial applications. Specifically, I am focusing on computation modeling of DNA, proteins, and enzymes with various organic and ionic solvents and graphene-based surfaces to achieve the goal. I adamantly believe that my research has successfully contributed to not only the scientific understanding of bio-molecules but also the design and optimization of the novel biomolecule-based active materials used in a number of novel applications.