Computational Studies of Biological Membranes

生物膜的计算研究

基本信息

批准号：
9219619
负责人：
Eric Jakobsson
金额：
$ 25.2万
依托单位：
University of Illinois at Urbana-Champaign
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
1993
资助国家：
美国
起止时间：
1993-07-15 至 1996-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9219619&HistoricalAwards=false
关键词：
Computational Studies Biological Membranes

项目摘要

The computations and analysis provide much more detailed pictures of molecular motions in membranes than is directly available experimentally. The essential strategy is to verify the computational methods by comparison to experiment, and then to use the computational methods to see membrane phenomena in much greater detail than would otherwise be possible. For many membrane proteins, traditional crystallographic and spectroscopic methods for structure determination are not readily accessible. In those cases, the computational methods in this work may contribute greatly to structure determination. A significant beginning has been made in describing the detailed motions of ions and water molecules in ion channels and the details of charge distributions that give rise to surface potentials in biological membranes. It is anticipated to extend this work that has been begun and to explore other membrane phenomena, such as protein-lipid interactions in membranes. This work will be greatly facilitated by the utilization of massively parallel computers. %%% The objective of this work is to provide new insights into the detailed molecular physical bases of biological membrane function. The methods to be employed are all computational and theoretical and include molecular simulation, statistical mechanics, and molecular modeling. These techniques are mutually complementary to each other and to modern methods of experimental molecular and membrane biophysics.

计算和分析提供了比直接在实验上可用的膜分子运动的详细图片。基本策略是通过比较实验来验证计算方法，然后使用计算方法来查看膜现象的详细范围，而不是其他可能。对于许多膜蛋白，用于确定结构测定的传统晶体学和光谱方法不容易获得。在那些情况下，这项工作中的计算方法可能对结构确定有很大贡献。描述离子通道中离子和水分子的详细运动以及电荷分布的细节，这些动作引起了生物膜的表面电位。预计将扩大已经开始并探索其他膜现象的工作，例如膜中的蛋白质脂质相互作用。通过大量平行计算机的利用，这项工作将极大地促进。 %%％200这项工作的目的是为生物膜功能的详细分子物理碱提供新的见解。要使用的方法都是计算和理论的，包括分子模拟，统计力学和分子建模。这些技术是相互互补的，以及实验分子和膜生物物理学的现代方法。