THEORETICAL STUDIES ON THE DYNAMIC ASPECTS OF MACROMOLECULAR FUNCTION

大分子的自由能很难从 计算机模拟，因为熵不能表示为 均衡平均值。它展示了一个人如何系统地获得 用内点矩对熵的逐次逼近 从仿真计算的坐标位移。一种新颖的随机性 热力学性质评价的动力学方法 量子系统已经被开发出来。该方法是基于相似度的 在经典扩散方程和量子力学Bloch之间 密度矩阵的方程式。结果表明，对于几个系统， 用该方法得到的结果与文献[1]的结果吻合较好 关于数值求解薛定谔方程得到的本征值 方程式。表面电荷对分子组装影响的模型 已经研制出了血红蛋白。在这个模型中，单体首先扩散 一起，在它们相互静电相互作用的影响下， 形成相遇复合体，然后重新排列形成立体专一性 联系人。该模型定量地描述了测量到的关联性 天然α链与一系列化合物反应的速率常数 表面电荷与天然的不同的突变型Beta链 加/减1，加/减2单位。

It is difficult to calculate the free energy of macromolecules from computer simulations because the entropy cannot be expressed as an equilibrium average. It is shown how one may systematically obtain successive approximations to the entropy using moments of the internal coordinate displacements evaluated from the simulation. A novel stochastic dynamics approach to the evaluation of the thermodynamics properties of quantum systems has been developed. This method is based on the similarity between the classical diffusion equation and the quantum mechanical Bloch equation for the density matrix. It is shown that for several systems, the results obtained using this approach are in good agreement with those based on the eigenvalues obtained by numerically solving the Schrodinger equation. A model for the influence of surface charge on the assembly of hemoglobin has been developed. In this model, the monomers first diffuse together, under the influence of their mutual electrostatic interaction, to form an encounter complex which then rearranges to form stereospecific contacts. This model quantitatively describes the measured association rate constants for the reaction between native Alpha chains and a series of mutant Beta chains having surface charges that differ from the native by plus/minus 1, plus/minus 2 units.