Amalendu Chandra

Department of Chemistry

Indian Institute of Technology Kanpur, India 208016

E-mail: amalen[at]iitk.ac.in

Brief Bio-sketch:

Prof. Amalendu Chandra is currently a Professor and Head of the Department of Chemistry, IIT Kanpur. He is a Fellow of Indian Academy of Sciences, Indian National Science Academy and also of National Academy of Sciences. He received Shanti Swarup Bhatnagar Prize in 2007 and J.C. Bose Fellowship in 2013. He is a Member of the Editorial Advisory Board of the Journal of Physical Chemistry. His research interests include theoretical and computational studies of chemical dynamics in liquids, surfaces and interfaces, clusters and biomolecular systems using both classical and quantum methods.

ENZYMATIC REACTIONS IN AQUEOUS MEDIUM: HYBRID QUANTUM-CLASSICAL SIMULATIONS WITH ENHANCED SAMPLING TECHNIQUES

Our recent hybrid quantum-classical studies of enzymatic reactions in aqueous medium will be discussed in the talk. We will primarily focus on the transimination reaction in aqueous medium. Transimination constitutes an essential step in many biological processes catalyzed by pyridoxal 5'-phosphate (PLP) dependent enzymes [1-3]. It involves conversion of an internal aldimine involving PLP and the enzyme to an external aldimine involving PLP and the substrate amino acid [4]. We have explored the mechanism and free energetics of transimination process at the active site of serine hydroxymethyltransferase (SHMT) [5] and looked at the involvement of various active site residues in the process by means of hybrid quantum-classical simulations combined with enhanced sampling techniques.

References:

[1] E. E. Snell and W. T. Jenkins, J. Cell Comp. Physiol, 54:161-77 (1959)

[2] P.Tobias and R. Kallen, J. Am. Chem. Soc., 97:6530-39 (1975)

[3] H.S. Fernandes, M.J. Ramos and M.F.S.A. Cerqueira, M. F. S. A ACS Catal., 8, 10096-10110 (2018).

[4] K. Soniya and A. Chandra, J. Comput. Chem. 39, 1629-1638 (2018).

[5] K. Soniya and A. Chandra, (2019), to be published.