Computational Biomolecular Engineering and Bioenergy
Nature-devised structural materials, information media, and machines are composed of biomolecules. These complex, polymeric molecules have specific structures as well as specialized chemical and physical properties for their biological functions. The overarching goal of our research is to elucidate how biomolecules, individually and collectively, orchestrate/coordinate sophisticated actions exquisitely while experiencing perturbations from thermal fluctuations.

This objective is pursued by studying problems in enzymatic processing of biomaterials that have direct impact on medicine and bioenergy. The focused topics currently include management of DNA topology in the cell, biomass decomposition, and cellulose biosynthesis. 

Our research exploits the rapid growing capabilities of scientific computing by developing and applying theories and algorithms associated with statistical mechanics, quantum mechanics, fluid mechanics, and statistical learning. Often employed methodologies include molecular dynamics simulation, path methods for rare-event sampling and characterization, free-energy simulation, sequence alignment, and trans-scale mapping schemes. In multiscale simulation, a focused development is the hybrid fluctuating hydrodynamics and molecular dynamics (hybrid FHD/MD) methodology.