We perform theoretical modeling and biophysics involving nanomaterials and biological molecules for example DNA and proteins. The present research is focused on the interaction behavior of materials and biology. These interactions could be understood and analyzed using several techniques, among them theoretical modeling and molecular simulations were used vastly and popular in scientific community.

The software's used for molecular modeling are PyMol, Chimera and VMD etc. For molecular Dynamics simulations, we use NAMD (http://www.ks.uiuc.edu/Research/namd/) offered as open source simulation software from UIUC. The molecular simulations were performed on GPU cluster provided by HKUST (https://itsc.ust.hk/services/academic-teaching-support/high-performance-computing/gpu-cluster/). Our group had recently invested to buy new cluster services with 2XK80 Tesla Nvidia GPU, further it will be expanded.

 

At present group research focoused on binding energy calculations between biomolecules and materials, the methods used are PMF calculations using ABF, US, MMPBSA, and REUS.