Research

My research interests are in developing approximate quantum chemistry methods for large molecular systems and in using multi-scale modeling approaches to study complex molecular systems.

The research topics of my group include:

• Development of a highly efficient density-functional-based electronic structure method 

Density-functional theory (DFT) has become an extensively and successfully used tool in the studies of molecules and materials. However, DFT remains computationally expensive, especially for exploring the conformational space of molecular systems comprising a few hundred atoms. We are developing a Reduced Approach to Density-functional Expansion (RADE), devised to substantially reduce the computational cost of standard DFT methods. RADE can be implemented fully non-empirically as an efficient first-principles electronic structure method.

• Modeling of protein structures 
The protein is one of the most important bio-macromolecules. Protein structures are essential for biological studies and structure-based drug design. Through applying and developing various modeling approaches, we aim to predict protein structures to be useful for structure-based drug design and biological studies.

• Computational studies of protein-ligand systems 
The knowledge of protein-ligand interactions is essential for structure-based drug design and understanding of many biological processes. Through applying new modeling methods to the study of protein-ligand systems, we aim to elucidate the mechanism of protein-ligand interactions and explore new opportunities in drug design.