ChBE Seminar - Fluid and Nanoparticle Transport in Lipid Bilayer Membranes Using Coarse Grained Molecular Dynamics Simulations

The Chemical and Biological Engineering department will be hosting a seminar featuring ChBE Department Chair and Professor of Chemical Engineering, Dr. Sohail Murad. The topic of the seminar will be Fluid and Nanoparticle Transport in Lipid Bilayer Membranes Using Coarse Grained Molecular Dynamics Simulations.

Abstract

Membranes such as lipid bilayer are one of the major structural elements of biological membranes which play a key role as a protective barrier and substrate for other species such as proteins to function. We have carried out molecular dynamics simulations to study the transport of a range of gases in dipalmitoylphosphatidylcholine (DPPC) and related bilayers with and without protein channels (e.g. OmpA). We have also looked at the transport of range of gold nanoparticles with and without ligands through lipid membranes. Liquids and ions that permeate the membrane along with the nanoparticles were monitored, as were the lipid flip-flops taking place during the permeation process. The differences in behavior due to the presence of ligands were also investigated. A coarse-grained model was used to provide direct insight into the dynamics of the permeation process not readily available experimentally (including transport in the fluid phase; entry into the lipid phase; transport within the lipid phase; and finally exit from the lipid phase into the fluid phase).