Biophysics Division Seminar

Theoretical and computational methods in biochemistry: Applications to the interfacial

properties of dipolar liquids and the dynamical behavior of acetylcholinesterase

Speaker: Dr. Sanjib Senapati

University of California, San Diego,

USA

Time 3-30 PM, 22^nd March, 2005

Venue: Lecture Hall ( Room No. 450)

All are cordially invited

Abstract:

Analytical approaches based upon density functional theory have been developed and applied to the analysis of interfacial liquid structure and dynamics. Computational methods have been refined and extended in order to investigate the properties of fluorosurfactant-based reverse micelles in supercritical carbon dioxide. These studies have revealed molecular layering phenomena and slow dynamical processes at such interfaces. The broader significance of this work derives from the common usage of supercritical carbon dioxide as a solvent in the modern chemical industry. Recent work of a more biological nature has focused on elucidating novel ligand-binding properties of the neural enzyme acetylcholinesterase (AChE) via a combined approach using molecular docking and computer simulation studies. A more detailed understanding of the AChE active site gorge will aid the design of new inhibitors as part of a rational drug-design effort.

Dipak Dasgupta, HOD.