COMPUTER MODELING AND OTHER THEORETICAL STUDIES OF BIOPO

对聚集数为5 ~ 100的辛基葡糖苷（OG）胶束进行了分子动力学计算机模拟，分析了其动力学行为，并与NMR弛豫测量结果进行了比较。 虽然协议实验数据是好的（表示适当的模拟方法），它被发现，以前发表的解释从其他实验室是不正确的。 模拟表明，横向扩散的个别脂质，而不是整个胶束的旋转，占主导地位的长时间衰减。 这一发现具有重要的意义，确定胶束结构的NMR。 Langevin动力学模拟进行了五糖乳糖-N-岩藻五糖-1在一个成功的努力来解释NMR测量。基于模拟，流体动力学计算和分析理论的综合方法表明，大的内部灵活性的终端区域，而不是分子各向异性，导致不寻常的模式的松弛数据。 最终完成了DPPC凝胶相的分子动力学模拟。 特别值得注意的是扭转1链2的缓慢异构化，这提供了看似异常的IR结果在上部区域的链，和非常长的时间所需的重结晶这一阶段的笨拙键的解释。

Molecular dynamics computer simulations of octylglucoside (OG) micelles over a range of aggregation number from 5 to 100 were analyzed for their dynamical behavior and the results compared with NMR relaxation measurements. While agreement experimental data was good (signifying appropriate simulation methodology), it was found that previously published interpretations from other laboratories were incorrect. The simulations demonstrated that lateral diffusion of the individual lipids, rather than rotation of the entire micelle, dominates the long time decay. This finding has important implications for determining micelle structure from NMR. Langevin dynanmics simulations were carried out on the pentassaccharide lacto-N-fucopentaose-1 in a successful effort to interpret NMR measurements. A combined approach based on simulation, hydrodynamic calculations and analytic theory showed that large internal flexibility of the terminal region, rather than molecular anisotropy, was leading to the unusual pattern of relaxation data. Molecular dynamics simulations of gel phase of DPPC were finally completed. Of particular note was the slow isomerization of torsion 1 of chain 2, which provides explainations of the seemingly anomalous IR results for gauche bonds in the upper region of the chains, and the very long time required to recrystallize this phase.