Quantitative Description of Potential of Mean Force Between Macroparticles in Fluid with Attactive Forces

A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, prediction accuracy for the PMF and MF from the simplestimplementation of the proposed method, where hypernetted chain approximation is adopted forcorrelation of the macroparticle-macroparticle at infinitely dilute limit, is comparable to that ofa recent more sophisticated approach based on mixture Ornstein—Zernike integral equation / bridgefunction from fundamental measure functional. Adaptation of the present method for general complexQuids is discussed, and method for improving the accuracy is suggested. Differences and relativemerits of the present recipe compared with that based on potential distribution theory is discussed.

蛋白质折叠问题的能量函数优化模型

为降低蛋白质折叠模型的复杂性,固定了蛋白质能量表面某些相对次要的自由度,根据真实蛋白质结构及HP格子模型的特点,对原有的势能函数作了适当的简化,给出了一种简化能量函数。通过实例证明,这种简化能量函数可以简便地计算出蛋白质折叠结构中能量的最小值,提高了确定蛋白质折叠结构的效率。