Atomistic simulations of the interaction between lipid bilayers and substrates

被引：35

作者：

Heine, D. R. ^{[1
]}

Rammohan, A. R. ^{[1
]}

Balakrishnan, J. ^{[1
]}

机构：

[1] Corning Inc, Corning, NY 14831 USA

来源：

MOLECULAR SIMULATION | 2007年 / 33卷 / 4-5期

关键词：

supported lipid bilayer; lipid bilayer; substrate; surface; interaction energy; adhesion energy; MOLECULAR-DYNAMICS SIMULATIONS; COMPUTER-SIMULATION; CONSTANT-PRESSURE; FORCE-FIELD; SURFACE; WATER; DIPALMITOYLPHOSPHATIDYLCHOLINE; ADSORPTION; MODEL; PHOSPHATIDYLCHOLINE;

D O I：

10.1080/08927020601154124

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Many modem biological applications involve the interaction of lipid bilayers with a substrate. Although free bilayers in solution have been studied extensively, the influence of a substrate on the complex dynamic behavior of a supported lipid bilayer (SLB) is not fully understood. We present fully atomistic molecular dynamics simulations of a lipid bilayer supported on alpha-quartz substrates with explicit water molecules. The results show an equilibrium separation distance of 33-35 angstrom between the lipid and substrate for both bare and hydroxylated quartz substrates, in excellent agreement with experimental measurements. The bilayer adhesion energy is found to be 30 mN/m on a hydroxylated a-quartz surface and 50 mN/m on a bare a-quartz surface, higher than experimental measurements of both free and fixed bilayers.

引用

页码：391 / 397

页数：7

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