Prabhakar Research Group


Computational chemistry is a fast emerging field and today is widely applied to solve complex chemical and biochemical problems in both academia and the chemical and pharmaceutical industries. In this field, highly accurate quantum chemical methods implemented in the advanced commercial software and state-of-the-art computers including super computing facilities are used to explore chemistry. In our research group, we apply computational approaches, namely pure quantum mechanical (QM), hybrid quantum mechanics/ molecular mechanics (QM/MM), molecular dynamics (MD) simulations and molecular docking, to investigate reaction mechanisms catalyzed by both enzymatic and non-enzymatic systems.

 Research in brief


Studies of amyloidosis and oxidative stress in Alzheimer’s disease (AD)


Dynamics of Protein Aggregation and Enzyme–Substrate Interactions in Journal of Physical Chemistry Letters