Suits Frank, Pitman Michael C, Feller Scott E
IBM TJ Watson Research Center, Yorktown Heights, New York 10598, USA.
J Chem Phys. 2005 Jun 22;122(24):244714. doi: 10.1063/1.1899152.
We report a 14 ns microcanonical (NVE) molecular dynamics simulation of a fully hydrated bilayer of 1-stearoyl-2-oleoyl-phosphatidyethanolamine. This study describes the structure of the bilayer in terms of NMR order parameters and radial distribution functions, and compares them to experimental results and simulations of other lipids. A focus of this work is the characterization of the lipid-water interface, particularly the hydrogen bonding network of the phosphatidylethanolamine (PE) headgroups. We find that hydrogen bonding between the primary amine and phosphate groups has a pronounced effect on the structure of PE relative to phosphatidylcholine, and is evident in, for example, the P-N radial distribution functions.
我们报告了对1-硬脂酰-2-油酰基磷脂酰乙醇胺完全水合双层进行的14纳秒微正则(NVE)分子动力学模拟。本研究根据核磁共振序参量和径向分布函数描述了双层的结构,并将其与实验结果以及其他脂质的模拟结果进行比较。这项工作的一个重点是脂质 - 水界面的表征,特别是磷脂酰乙醇胺(PE)头部基团的氢键网络。我们发现,相对于磷脂酰胆碱,伯胺和磷酸基团之间的氢键对PE的结构有显著影响,例如在P - N径向分布函数中就很明显。