Molecular dynamics study of a lipid bilayer: Convergence, structure, and long-time dynamics
Molecular dynamics study of a lipid bilayer: Convergence, structure, and long-time dynamics
复制标题
脂质双层的分子动力学研究：收敛、结构和长期动力学
DOI：
--
复制
发表时间：
1997
期刊：
影响因子：
--
通讯作者：
S. Okazaki
中科院分区：
文献类型：
--
作者：
W. Shinoda;N. Namiki;S. Okazaki
使用 Nose-Parrinello-Rahman 扩展系统方法，可以在等温-等压系综中成功地对液晶相中的二棕榈酰磷脂酰胆碱脂质双层进行长时间分子动力学模拟。三个独立的 2 ns 计算显示，系统在大约 0.5 ns 内出色地收敛到相同的平衡状态。令人满意地再现了各种结构特性，例如原子分布、有序参数、烷基链中的高斯分数以及头基和 sn-2 链的弯曲结构。诸如跨高斯跃迁之类的动态量在质量上与实验具有良好的对应性。计算呈现了整个分子构象的微观图景，包括发现双层中不存在集体倾斜。还对烷基链的大结构波动和摆运动进行了一些有趣的动力学观察。
Long time molecular dynamics simulations for the dipalmitoylphosphatidylcholine lipid bilayer in the liquid crystal phase could successfully be performed in the isothermal-isobaric ensemble using the Nose-Parrinello-Rahman extended system method. Three independent 2 ns calculations show excellent convergence to the same equilibrium state of the system in about 0.5 ns. Various structural properties such as atomic distribution, order parameter, gauche fraction in the alkyl chains, and bent structure of the head group and sn-2chain were satisfactorily reproduced. Dynamic quantities such as trans-gauche transition were qualitatively in good correspondence to the experiment. The calculations presented a microscopic picture of the whole molecular conformations, including the finding that there is not a collective tilt in the bilayer. Some interesting dynamical observations concerning large structural fluctuations and pendulum motion of the alkyl chains were also made.
全水合液晶相二棕榈酰磷脂酰胆碱双层的恒压和恒温分子动力学模拟。
DOI：
10.1016/s0006-3495(95)80126-8
发表时间：
1995
期刊：
Biophysical journal.
影响因子：
--
作者：
Tu,K;Tobias,DJ;Klein,ML
通讯作者：
Klein,ML
影响因子：
2.9
作者：
R. Mendelsohn;M. Davies;J. Brauner;H. F. Schuster;R. Dluhy
通讯作者：
R. Mendelsohn;M. Davies;J. Brauner;H. F. Schuster;R. Dluhy