Molecular Dynamics Simulations of Modified Phospholipid Membranes

University Of North Carolina At Chapel Hill, Chapel Hill NC

Investigators

Abstract

Berkowitz MCB 0077499 The goal of this project is to study the role of electrostatic forces in the interaction between phospholipid membranes and peptides. This research has two major aims: The first aim is to understand the benefits and limitations of simple continuum models that are often used to describe such interactions. Molecular dynamics simulations of typical phospholipid bilayer/peptide systems will be performed and the data obtained from these simulations will be compared with the data obtained from the continuum treatment of the system. The second aim of the research is to study the electrostatic contribution into the mechanism of gating in membrane channels. The biological cell and its internal compartments are separated from the surroundings by a membrane that contains mostly, phospholipid, sterol, protein and peptide molecules. The molecules in the membrane self assemble due to mutual interactions. When membrane molecules are uncharged, the main component of the interaction is the So-called van der Waals interaction, which is due to induced polarizability of the molecules. When molecules are charged, it is believed that the main interaction is due to charge-charge interaction. The overall goal of this research is to understand the role of electrostatic forces in membrane-protein interactions, using computational approaches.