Professor Benoit Roux
Departments of Physics and Chemistry
University of Montreal
Montreal, Canada

Friday, February 19, 1999
3:00 pm (CT)
3269 Beckman Institute

Abstract

The activity of proteins and enzymes is largely influenced by the properties of the very complex enviroment in which they have to function. Soluble proteins function in bulk aqueous solutions. In contrast, membrane proteins function in a partly ordered partly disordered, liquid crystalline bilayer of phospholipids. Bulk solutions, membranes, detergent micelles, are all different environments whose properties must be well-characterized at the microsopic level in order to fully understand the function of biomolecules Computer simulations based on atomic models in which a large number of molecules are treated explicitly represent one of the most detailed approach to study the structure and dynamics of biological systems. Nevertheless, a significant computational cost is associated with the large number of molecules that is required to contruction a valid microspic model of membrane-protein sytems. Furthermore, computer simulations are not exempt of serious problems. For example, particular difficulties are encountered in calculating important quantities associated with membrane function such as the Nernst membrane potential due to the large statistical errors. Partly due to these problems, it is desirable to develop different approaches in which the influence of the membrane is incorporated implicitly. Recent developments and applications of molecular dynamics simulations, continuum electrostatics, statistical mechanical integral equations and mean-field models will be described.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.