EducationBSc. IIT Kharagpur, Kharagpur, India, 1989MSc. IIT Kharagpur, Kharagpur, India, 1991 Ph.D. Indian Association for the Cultivation of Science, Jadavpur University, India, 1997 |
Office: Phillips 452 Telephone:715 836 2278 Email:bhattas at uwec dot edu. |
Computational modeling enzymatic processes. How enzymes accomplish precision in substrate recognition? How a mutation far away from the active site can have an important effect in enzyme catalysis? How significant are the quantum mechanical effects in enzymatic processes such as catalysis, binding, and redox transitions? I am interested in these questions and my research is focused on to the study of kinetic and thermodynamic properties of enzymes using computational methods. In these studies, quantum chemical calculations are carried out on a smaller part of molecules/analogs using higher level electronic energy calculations. These studies are then combined with hybrid quantum mechanical/molecular mechanical based biomolecular simulations to understand the role of protein environments on functional properties such as catalysis, substrate binding, and redox behaviors.
Research with Undergraduate Students
Redox processes in enzymes. Recently, undergraduates Mr. James Rauschnot, Ms. Chee Yang, and Mr. Vang Yang have explored the redox behavior of a quinone reductase that activates an anti-cancer drug. We measured the redox potentials of the enzyme using theory and explored the effect of charged residues in the redox process. The resulted work has been published in Journal of Physical Chemistry.
Communicating pathway in enzymes (jointly being inverstigated with Dr. Sanchita Hati). In collaboration with undergraduates (Ms. Kristina Weimer, Ms. Brianne Shane, and Mr. Michael Brunetto) we have studied the role of co-evolved residues on protein domain dynamics. Initial results of this work has been published in Journal of Biological Chemistry.
Enzyme motion induced by redox changes.
In
collaboration with Ms. Chee Yang, Mr. James Rauschnot, and Mr. Alex Greene
we are studying the effect of redox changes on protein motion.