Molecular dynamics simulation of a polyunsaturated lipid bilayer susceptible to lipid peroxidation
Molecular dynamics simulation of a polyunsaturated lipid bilayer susceptible to lipid peroxidation
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DOI：
10.1021/jp036981u
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发表时间：
2004-06-03
影响因子：
3.3
通讯作者：
Rauk, A
中科院分区：
文献类型：
--
作者：
Bachar, M;Brunelle, P;Rauk, A
脂质过氧化是具有高水平的多不饱和脂肪酸如亚油酸、亚麻酸、花生四烯酸和二十二碳六烯酸的膜中膜损伤的病理途径的重要部分。神经膜特别富含多不饱和酸，这种损伤与神经系统疾病有关，如阿尔茨海默病。为了获得一个双层模型，代表的属性，脂质过氧化的敏感性，我们进行了分子动力学（MD）模拟的1-棕榈酰-2-亚油基-sn-甘油-3-磷脂酰胆碱（PLPC）的双层。的顺式，顺式-δ（9，12）双烯丙基区域的亚油酸酯链的扭转势的参数进行了拟合的高层次从头计算模型化合物的结果。双层的MD模拟提供了系统的结构特性，并表明不饱和度会导致无序并影响膜的物理特性。
Lipid peroxidation is an important part of the pathological pathway of membrane damage in membranes that have high levels of polyunsaturated fatty acids such as linoleic, linolenic, arachidonic, and docosahexaenoic acids. Neural membranes are particularly rich in polyunsaturated acids and such damage is implicated in neurological diseases, such as Alzheimer's disease. To obtain a bilayer model that represents the property of susceptibility to lipid peroxidation, we carried out molecular dynamics (MD) simulations of a bilayer of 1-palmitoyl-2-linoleyl-sn-glycero-3-phosphatidylcholine (PLPC). Parameters for the torsional potentials of the cis,cis-Delta(9,12) bis-allylic region of the linoleate chain were fitted to the results of high-level ab initio calculations on model compounds. The MD simulations of the bilayer provided the structural properties of the system and show that the unsaturation induces disorder and affects the physical properties of the membrane.