Content area

Abstract

An approach to bridging the phenomenological field theory description of phase separation in binary mixed lipid bilayers with coarse-grained (CG) molecular dynamics (MD) simulation is presented. CG MD simulation is carried out for a 1:1 dipalmitoylphosphatidylcholine/dipalmitoylphosphatidylethanolamine lipid mixture at the liquid-gel phase coexistence condition. The liquid-gel phase separation can be characterized by the bilayer thickness, area per lipid molecule, and orientation parameter of the lipid tails. After a local order parameter is defined using the lipid tail bond orientation parameter, the CG MD data are bridged to a mesoscopic model based on the phenomenological Landau-Ginzberg free-energy functional. All parameters in this mesoscopic model are defined from the information of the phase boundary structure and the distributions of the order parameter in the liquid and gel phases. It is found that the mesoscopic model reproduces the equilibrium properties of the system very well, including collective fluctuations in both phases, spatial correlation functions of the order parameter, and the line tension. The possibility of using a time-dependent Landau-Ginzberg model to mimic the phase-separation dynamics is also investigated, using the relaxation time constant obtained by fitting the time-dependent correlation functions of the order parameter. [PUBLICATION ABSTRACT]

Details

Identifier / keyword
Title
Multi-Scale Modeling of Phase Separation in Mixed Lipid Bilayers
Publication title
Volume
89
Issue
4
Pages
2385-94
Number of pages
10
Publication year
2005
Publication date
Oct 2005
Publisher
Biophysical Society
Place of publication
New York
Country of publication
United States
Publication subject
ISSN
00063495
e-ISSN
15420086
Source type
Scholarly Journal
Language of publication
English
Document type
Journal Article
Document feature
Equations; References; Photographs; Graphs; Tables
Accession number
16055548
ProQuest document ID
215700965
Document URL
https://www.proquest.com/scholarly-journals/multi-scale-modeling-phase-separation-mixed-lipid/docview/215700965/se-2?accountid=208611
Copyright
Copyright Biophysical Society Oct 2005
Last updated
2024-10-04
Database
ProQuest One Academic