Computational modeling has become an indispensable tool in modern chemistry, biotechnology and pharmaceutical research. These sophisticated tools are extensively being applied to explore the dynamics and functions of biomolecules and have shown considerable progress in computer-aided drug designing. In my research, I seek to understand the biomolecular structure, function and dynamics with an atomic level description using advanced computational chemistry and biophysics based methods. My research also involves development of computational methods to explore the allosteric mechanism in proteins and study ligand-protein interactions to design novel molecules against therapeutically important targets.
Molecular Dynamics Simulation Quantum Mechanical Calculation Molecular Docking
Conformational sampling Bond breaking and making Ligand-protein interaction
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