NITheP cordially invites you to a seminar by:
Dr. Adam Skelton
College of Health Sciences, University of KwaZulu-Natal
Date: Friday, 14th November 2014
Time: 14h00 – 15h00
Venue: NITheP Seminar Room, H-Block, 3rd Floor
TITLE: Multi-detail molecular simulation of synthetic ion channels

ABSTRACT:

As molecular modeling has matured, systems of greater and greater complexity have been modeled with the aim to understanding even more complex behavior. For example, molecular modeling studies have been used to investigate the transport of ions through biological membranes where the transport is facilitated by ion channels to perform biological functions such as cell−cell communication, osmotic stress response and muscle contraction.

All-atom molecular dynamics simulation can provide insight into the physical mechanisms of complex systems by explicitly describing all the  atoms and inter-atomic interactions of the system of interest. Within those simulations, however, is such a wealth of information that usually most of the information cannot be deciphered into a coherent picture and is simply treated as noise and ignored.

This talk will highlight an approach that aims to utilize molecular simulation to its full potential and show how this methodology relies on a two-way interchanging of modeling detail. A lucid picture will be, then, created by assembling the detailed pieces together. The multi-detail molecular modeling philosophy is being employed to provide insight into the mechanism of action of the hydraphile sodium channel, a class of synthetic ion channels that cause disruption of ion homeostasis in bacteria, yeast, and mammalian cells.

Tea, coffee and biscuits will be served after the talk