Building statistical mechanics models based on the experimental data
Development of efficient algorithms for simulations of complex systems
Tightly collaborating with experimental groups world-wide
Providing theoretical guidance to experimentalist and industry
We focus on developing efficent computational methods and statistical mechanics tools to study complex chemical and biological systems.
How would electrolytes affect the function of biomolecules?
Theoretical models were proposed and tested through MD simulations.
How would the sodium-water cluster diffuse on surfaces?
STM/AFM combined with quantum/classical mechanics simulations provided a comprehensive understanding.
How would cosolvents affect the chemical reactions?
Enhanced sampling combined with machine learning algorithm was used to study the thermodynamics/dynamics/kinetics of the chemical reactions.
How would the spatial organization of chromatin affect genome functions?
Chromatin was modeled utilizing Hi-C data and important genome features were captured on the structures.