Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations
Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations
复制标题
DOI：
10.1021/la702286h
复制
发表时间：
2007-12-04
期刊：
影响因子：
3.9
通讯作者：
Tieleman, D. Peter
中科院分区：
文献类型：
--
作者：
Baoukina, Svetlana;Monticelli, Luca;Tieleman, D. Peter
我们计算了二棕榈酰磷脂酰胆碱（DPPC）脂质单层的压力面积等温线的分子动力学模拟使用粗粒度的分子模型。我们的特点是单层结构，几何形状和相位直接从模拟和比较计算的等温线实验。计算的等温线显示液体膨胀和液体冷凝相和它们的共存平台。在高压下，单层表面是波纹状的;在进一步压缩时，单层经历塌陷。研究了温度和体系尺寸对等温线斜率和相共存区的影响。对单层相的热力学和动力学性质进行了研究。
We calculated the pressure-area isotherm of a dipalmitoyl-phosphatidylcholine (DPPC) lipid monolayer from molecular dynamics simulations using a coarse-grained molecular model. We characterized the monolayer structure, geometry, and phases directly from the simulations and compared the calculated isotherm to experiments. The calculated isotherm shows liquid-expanded and liquid-condensed phases and their coexistence plateau. At high pressure, the monolayer surface is rippled; upon further compression, the monolayer undergoes a collapse. We studied the effect of temperature and system size on the isotherm slope and phase coexistence region. Thermodynamic and dynamic properties of the monolayer phases were also investigated.