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
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页码：391 / 397
页数：7
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