RUI: Molecular Dynamics Simulations of Lipid Bilayer Membranes

9728206 Feller原子级计算机模拟将用于探测含有各种磷脂以及小溶质、非离子表面活性剂和肽的双层膜的结构和动力学。 由于脂质在生理温度下存在的液晶相中的固有无序，原子水平的结构数据极难通过实验获得。 因此，这些模拟将补充现有的实验数据。 这些实验数据将以两种方式用于本项目。 在可能的情况下，将在模拟中观察到的性能与实验获得的性能进行比较，以测试工作的有效性。 其次，这些模拟的许多分析作为其目标的双层性质，可以利用在实验的解释提取。 本研究的具体目标是确定脂质分子片段的体积，其精确度在实验中无法获得。 这些数据将被用来介绍包装模型到膜衍射实验的解释。 将测定与每个碎片相关的游离或空隙体积分数。 这将解决脂质的特定部分在小溶质渗透膜中所起的作用。 由于双层膜对细胞结构和功能的重要性，该项目具有生物相关性。 这项工作将提供一个详细的图片双层系统在原子水平上，并将提供信息的脂质渗透的特定部分的作用。 ***

9728206 Feller Atomic-level computer simulations will be used to probe the structure and dynamics of bilayer membranes containing a variety of phospholipids, as well as small solutes, nonionic surfactants, and peptides. Because of the inherent disorder in the liquid-crystalline phase in which lipids exist at physiological temperature, atomic level structural data are extremely difficult to obtain experimentally. Thus these simulations will complement the existing body of experimental data. These experimental data will be used in two ways for this project. Where possible, comparison will be made between properties observed in the simulation with those obtained experimentally in order to test the validity of the work. Secondly, many of the analyses of these simulations have as their goal the extraction of bilayer properties which can be utilized in the interpretation of experiments. The specific objectives of this research are the determinations of the volumes of fragments of lipid molecules with a precision not available experimentally. These data will be used to introduce packing models into the interpretation of membrane diffraction experiments. The fraction of free or void volume associated with each fragment will be determined. This will address the role played by specific parts of the lipid in the permeation of the membrane by small solutes. This project has biological relevance because of the importance of bilayer membranes to cell structure and function. This work will provide a detailed picture of bilayer systems at the atomic level, and will provide information on the roles of specific parts of the lipid in permeation. ***