The solute/cosolvent molecules such as ions, osmolyte, and alcohol self-associate/aggregate in liquid water with increasing concentration. These aggregates affect the water H-bond structure and dynamics depending upon their aggregation behavior. Employing MD simulation and graph theory, we explore the aggregation behavior of solute/cosolvent molecules and water H-bond networks in various aqueous solutions to establish the relationship between the aggregation pattern and phase behavior of binary systems.

Computational spectroscopy is critical in interpretation of experimental data because analysis of spectroscopic measurement is not straightforward due to the  congestion of peaks and solvents effect. When a compound including IR probe is surrounded by water molecules, the peak frequency and band width of a given vibrational mode is changed in the presence of solute molecules. Combining MD simulation and Quantum mechanical calculation, we are trying to simulate and analyze solvent-induced vibrational spectrum of various IR probes such as amide I mode, stretch mode of CN, NNN and OH of water in aqueous solutions.   

Quantum Mechanical (QM) calculation has widely used to calculate the physical properties such as HOMO, LUMO and dipole moment and the transition state structure of given molecules in the reaction. We are collaborating with other organic or inorganic synthesis lab to predict the reaction pathway with determination of the transition state structure.   

Molecular Dynamics simulation and Docking tool such as Autodock package are widely used to consider the interaction between protein and inhibitors in the active site and to examine conformational change of ligand and protein molecule. We are collaborating with other biochemistry or medicinal chemistry lab to design rationally inhibitor molecules as a potent drug by making molecular modeling study of the enzyme bound inhibitor.