FINAL REPORT:Observation and Simulations of Transport of Molecules and Ions Across Model Membranes

MURAD, SOHAIL¹  JAMESON, CYNTHIA J¹ 

[1] University of Illinois at Chicago

关键词: molecular simulations;    lipid membranes;    gas permeation;    water permeation;    ion permeation;    lipid flip;    nanoparticle permeation.;   

DOI  :  10.2172/1097038
RP-ID  :  FINAL REPORT
PID  :  OSTI ID: 1097038

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

During the this new grant we developed a robust methodology for investigating a wide range of properties of phospho-lipid bilayers. The approach developed is unique because despite using periodic boundary conditions, we can simulate an entire experiment or process in detail. For example, we can follow the entire permeation process in a lipid-membrane. This includes transport from the bulk aqueous phase to the lipid surface; permeation into the lipid; transport inside the lipid; and transport out of the lipid to the bulk aqueous phase again. We studied the transport of small gases in both the lipid itself and in model protein channels. In addition, we have examined the transport of nanocrystals through the lipid membrane, with the main goal of understanding the mechanical behavior of lipids under stress including water and ion leakage and lipid flip flop. Finally we have also examined in detail the deformation of lipids when under the influence of external fields, both mechanical and electrostatic (currently in progress). The important observations and conclusions from our studies are described in the main text of the report