Area of Interest
- Electronic structure characterization of biologically active drugs molecules using ab initio quantum chemical studies and protein -ligand interactions
- Host-Guest interactions and weak interactions
- Computational Modeling of reactions
- Theoretical spectroscopic predictions from TD-DFT analysis
- Hydrogen Bonding and Halogen Bonding
- Force Field Development & Sovation Dynamics
- Molecular Dynamics Simulation of Protein Ligand Interactions
- Reactions on Metal Surfaces and Heterogeneous Catalysis
- Molecular Modelling & Drug Designing
§ Expertise in several operating systems like Linux and Windows.
§ Basic knowledge on computer languages: C
Expertise on the following scientific packages:
Gaussian, ADF, Schrodinger, AMBER10.0, AIM, CHARMM, VASP
Gauss View, Pymol, Molegro, Hg mercury, Materials Studio, Moplot, Chemcraft & several others.
Mat lab, latex