Prof. Srabani Taraphder

Department of Chemistry, Indian Institute of Technology, Kharagpur

E-mail: srabani[at]chem.iitkgp.ac.in

Brief Bio-sketch:

●  PhD (1996) in theoretical physical chemistry, Indian Institute of Science, Bangalore.

●  Faculty member, Department of Chemistry, Indian Institute of Technology Kharagpur: 1996-present.

●  Research interest: computer simulation studies of chemical reactions in complex systems.

●Visiting positions: Harischandra Research Institute, Allahabad; National Institutes of Health, USA; Department of Chemistry, University of Utah, USA.

●  Young Associate of the Indian Academy of Sciences, Bangalore.

●  Regular Associate, International Centre for Theoretical Physics, Trieste, Italy.

●  IUSSTF Research Fellowship (2009).

●  INSA Teachers Award (2018) of the Indian National Science Academy, New Delhi.

TRANSITION PATH SAMPLING SIMULATIONS IN PROTEINS

Transition path sampling is an advanced method of computer simulation studies in complex systems. It was originally designed to model transitions that are rare in the timescale of atomic fluctuations without any prior knowledge of the underlying slow variables. In this lecture, how a microcanonical ensemble of rare transition paths are harvested in proteins will be discussed. Application of this method in studying conformational fluctuations in proteins will also be presented.

References:

1. Dellago, C.; Bolhuis, P. G.; Geissler, P. L. Advances in Chemical Physics; John Wiley & Sons, Inc., 2003; pp 1-78.

2. Peters, B. Reaction Rate Theory and Rare Events; Elsevier Science, 2017.

3. Roy, A.; Taraphder, S. Transition Path Sampling Study of the Conformational Fluctuation of His-64 in Human Carbonic Anhydrase II. J. Phys. Chem. B 2009, 113,12555-12564.

4. Paul, S.; Taraphder, S. Determination of the Reaction Coordinate for a Key Conformational

Fluctuation in Human Carbonic Anhydrase II. J. Phys. Chem. B 2015, 119,11403-11415.