THEORETICAL STUDIES ON THE DYNAMIC ASPECTS OF MACROMOLECULAR FUNCTION

可逆扩散动力学的几种理论影响 双分子反应，在这个实验室开发，已被评估 通过与通过计算机模拟获得的精确结果进行比较， 简单的反应模型 没有使用可调参数， 理论和模拟之间的协议被发现。特别是， 预测，在很长一段时间内，浓度放松到平衡状态， 指数地，正如从简单的化学动力学所预期的那样，而是作为一个 电力法，已经得到验证。 一个简单蛋白质模型的分析 折叠表明Levinthal的天文折叠时间（10的幂 30）年）减少到生物学相关的大小（秒），如果 假设正确的局部构象比不正确的更稳定 只有1千卡/摩尔。 u152氨基酸的计算机模拟 蛋白质在水中提出了一个缓慢的分子图像（400 ps-1 ns） 从NMR弛豫推断的N-H键的运动 实验：蛋白质环区残基的N-H基团 在被氢稳定的构象之间经历大幅度跳跃 键由于不频繁的二面角过渡。 的朗之万动力学 模拟液晶中的线性分子，以测试 翻转速率的解析表达式。 电介质的性质和 利用电子自旋理论分析了布朗偶极晶格中的取向弛豫， 计算机模拟，发现这些弛豫成为 随着极性的增加而显著地非指数变化。

Several theories for the kinetics of reversible diffusion influenced bimolecular reactions, developed in this laboratory, have been evaluated by comparison with exact results obtained via computer simulations of simple model reactions. No adjustable parameters were used and the good agreement between theory and simulations was found. In particular, the prediction that at long times concentrations relax to equilibrium not exponentially, as expected from simple chemical kinetics, but rather as a power law, has been verified. An analysis of a simple model of protein folding showed that Levinthal's astronomical folding time (10(to the power of 30)years) is reduced to a biologically relevant size (seconds) if correct local conformations are assumed to be more stable than incorrect ones by as little as 1kcal/mol. Computer simulations of u152 amino acid protein in water suggested a molecular picture of the slow (400ps-1ns) motions of N-H bonds that has been inferred from NMR relaxation experiments: the N-H groups of residues in loop regions of the protein undergo large amplitude jumps between conformations stabilized by hydrogen bonds due to infrequent dihedral transitions. The langevin dynamics of a linear molecular in a liquid crystal was simulated in order to test an analytical expression for the flipping rate. The nature of dielectric and orientational relaxation in a brownian dipolar lattice was analyzed using computer simulations and it was found that these relaxations become significantly nonexponential with increasing polarity.