Nevill Mottt Hall
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur Campus, Bangalore 560064

Administrative Contact:

K Venkatesh
Programme Assistant

Email: dmwater@jncasr.ac.in

Tel: 080-22082899
Fax: 080-2208 2906

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Regular JNC Shuttle Bus Timings:

January 9:
From IISc 9:15 a.m, 10:15 a.m.

January 10:
From IISc: 8:30 a.m, 10:00 a.m.

Discussion Meeting on
Water and Aqueous Solutions

January 9 - 10, 2015

The Role of Water in Stability of a Folded Protein, and in Assembly and Surface Adsorption of an Intrinsically Disordered Protein

Neelanjana Sengupta
Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory,
Dr. Homi Bhabha Road, Pune 411008, India

E-mail: n.sengupta@ncl.res.in

 Abstract: The critical roles played by water in modulating biomolecular behavior are indisputable. Protein folding occurs in aqueous environment, and water is necessary for maintaining structural stability as well as the conformational degrees of freedom necessary for functionality. In this presentation, I will highlight some of our observations using molecular dynamics simulations, on the correlation between the behaviour of water molecules in the vicinity of the protein surface with the protein’s thermal stability. The observations indicate that protein cold denaturation originates with a non-uniform weakening of the hydrophobic effect on the protein surface. Further, I will describe the differences in the dynamical behavior of the hydration layer of a folded protein and that of an intrinsically disordered protein (IDP). IDPs are known to be highly prone to self-assembly, and the dewetting effects accompanying their assembly will be discussed. Lastly, I will describe our studies on the competitive effects between the same IDP’s self-assembly and its propensity for surface adsorption, focusing on a comparison of interfacial water characteristics at the two events.