Molecular Dynamics Simulations of Modified Phospholipid Membranes

University Of North Carolina At Chapel Hill, Chapel Hill NC

Investigators

Abstract

In this project, funded jointly by the Molecular Biophysics Program in the Division of Molecular and Cellular Biosciences and the Theoretical and Computational Chemistry Program in the Chemistry Division, the PI will continue his study of models representing biological membranes. While in the previous work the research effort was mostly concentrated on the study of properties of lipids in the bilayer, this research will emphasize the study of properties of aqueous solutions next to lipids and inside the pores of membrane channels. A series of molecular dynamics computer simulations will be performed that will provide data needed for quantitative and qualitative analysis of issues connected to the following fundamental problems: a) The nature of hydration forces acting between phospholipid bilayers. b) The behavior of aqueous ionic solution enclosed in the space between the bilayers. c) The structural and dynamical properties of aqueous solutions inside membrane channels. It is known that aqueous solutions play an important role in regulating interactions between membranes, membranes and peptides, and membranes and DNA. Clear understanding of the nature of these interactions is still missing. This research, geared towards the understanding of properties of water and aqueous solutions between membrane surfaces and in pores of ion channels, will be very helpful for understanding of common motifs related to properties of biological water and water in confined spaces. This understanding is absolutely necessary in order to rationally design assemblies of macromolecules that will perform specifically desired functions.