Halgren T A
Merck Research Laboratories, Rahway, USA.
Curr Opin Struct Biol. 1995 Apr;5(2):205-10. doi: 10.1016/0959-440x(95)80077-8.
When energy is a critical quantity, accurate biomolecular simulations rest in substantial part on accurate potential energy functions (force fields). Improvements in methodology for determining parameters--particularly, in the systematic use of computational data obtained from quantum chemical calculations--and enhancements in functional form are leading to better potential energy functions. New calculations have been developed for water (including calculations that incorporate electronic polarizability to take account of the degree to which a molecule can be polarized), proteins, nucleic acids, carbohydrates, lipids, and general organic molecules. Most notably, two new biomolecular force fields have recently been derived and significant redeterminations of the parameters of two existing biomolecular force fields have been carried out. Some progress has also been made in incorporating polarizability into potential energy functions for molecules in general and in improving the treatment of metal-ligand interactions in systems of biomolecular interest.
当能量是一个关键量时，精确的生物分子模拟在很大程度上依赖于精确的势能函数（力场）。确定参数的方法改进——特别是在系统使用从量子化学计算获得的计算数据方面——以及函数形式的增强，正在产生更好的势能函数。已经针对水（包括纳入电子极化率以考虑分子可极化程度的计算）、蛋白质、核酸、碳水化合物、脂质和一般有机分子开发了新的计算方法。最值得注意的是，最近推导出了两个新的生物分子力场，并对两个现有的生物分子力场的参数进行了重大重新确定。在将极化率纳入一般分子的势能函数以及改进对生物分子相关系统中金属-配体相互作用的处理方面也取得了一些进展。
