Speaker: Prof. Michael Lawrence Klein FRS
Director, Institute for Computational Molecular
Science Laura H. Carnell Professor of Science
Temple University
Philadelphia PA 19122 USA
Title: “New perspectives on modeling water and
macromolecules.”
Day and Date: Thursday, December 01, 2022
Time: 4.00 pm.
Venue: Room no. 350, Chemistry Department
Second floor, Annex
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Hosted by Prof. Ruchi Anand
Abstract
Abstract:
I will first recall the pioneering theoretical and computational studies aimed at
understanding the properties of liquids, especially water, using empirical interaction
potentials. Next, I will illustrate how the subsequent seminal methodological
developments of the past four or five decades, such as density functional theory –
based molecular dynamics, have impacted the field. Then, I will review the impact of the
extension of the latter to incorporate the now fashionable AI/ML approach, is refining
our understanding of water. Finally, if time allows, I will briefly discuss the application of
the latest computational methodologies to deal with macromolecules.
Short Biography:
My research interests focus on the use of theoretical & computational methods to study
the properties of molecular solids and liquids, and the self-assembly of both natural and
synthetic macromolecules. In collaboration with brilliant students and postdocs, I have
developed computational methodologies and carried out computer simulations to
understand the phase behavior and properties of systems ranging from small
molecules, such as water, to larger molecules such as, surfactants and lipid bilayers, as
well as macromolecules. Other applications have been aimed at understanding the
sensing and gating mechanisms Nature’s nano-scale machines, such as membranebound ion channels, as well as designing molecular therapeutics to combat viral and
bacterial infections