COMPUTER MODELLILNG AND OTHER THERORETICAL STUDIES OF BIOPOLYMERS

最基本的进展涉及分子动力学模拟 一种不饱和脂双层，以及一种新的分析结果 与x射线衍射数据进行有统计意义的比较。 仿真和实验的一致性被证明是很好的，铺平了 模拟复合膜的方法。一种系统的比较 有序参数和x射线衍射谱与表面积的关系 饱和脂质双分子膜已完成并接受出版。 对纤维连接蛋白和纤维连接蛋白进行了流体力学计算。 核糖体蛋白L11-C76，以研究其柔韧性。初步 结果表明，这些分析方法存在严重缺陷 应用于实验数据(程序X-PLOR生成 构象是糟糕的起点)。这件事应该是重大的 核磁共振在蛋白质结构分析中的应用，以及 最终，在疫苗配方中蛋白质的表征方面。

The most fundamental advance involved a molecular dynamics simulation of an unsaturated lipid bilayer, along with a novel analysis the results to obtain a statistically meaningful comparison with x-ray diffraction data. Agreement of simulation and experiment was proven to be excellent, paving the way for simulations complex membranes. A systematic comparison of order parameters and x-ray diffraction profiles versus surface area for saturated lipid bilayers was completed and accepted for publication. Hydrodynamic calculations were carried out on fibronectin and the ribosomal protein L11-C76, to investigate their flexibility. Preliminary results indicate a serious flaw in the analysis methods that were being applied to the experimental data (the program X-PLOR generates conformations that are poor starting points). This should have major ramifications in the structural analysis of proteins by NMR, and ultimately, in the characterization of proteins in vaccine formulations.