Armen R S, Uitto O D, Feller S E
Department of Chemistry, Whitman College, Walla Walla, Washington 99362 USA.
Biophys J. 1998 Aug;75(2):734-44. doi: 10.1016/S0006-3495(98)77563-0.
We present a new method for the determination of bilayer structure based on a combination of computational studies and laboratory experiments. From molecular dynamics simulations, the volumes of submolecular fragments of saturated and unsaturated phosphatidylcholines in the liquid crystalline state have been extracted with a precision not available experimentally. Constancy of component volumes, both among different lipids and as a function of membrane position for a given lipid, have been examined. The component volumes were then incorporated into the liquid crystallographic method described by Wiener and White (1992. Biophys. J. 61:434-447, and references therein) for determining the structure of a fluid-phase dioleoylphosphatidylcholine bilayer from x-ray and neutron diffraction experiments.
我们提出了一种基于计算研究与实验室实验相结合的双层结构测定新方法。通过分子动力学模拟，已精确提取出液晶态饱和与不饱和磷脂酰胆碱亚分子片段的体积，这是实验无法实现的精度。我们考察了不同脂质间组分体积的恒定性以及给定脂质中组分体积随膜位置的变化情况。然后，将这些组分体积纳入维纳和怀特（1992年，《生物物理杂志》61卷：434 - 447页及其中参考文献）所描述的液晶方法中，用于根据X射线和中子衍射实验确定液相二油酰磷脂酰胆碱双层的结构。
