分子力场进展

PROGRESS IN MOLECULAR FORCE FIELD

分子力学（简称ＭＭ）是近年来化学家常用的一种计算方法。与量子力学从头计算和半经验方法相比，用分子力学处理大分子可以大大节省计算时间，而且，在大多数情况下，用分子力学方法计算得到的分子几何构型参数与实验值之间的差值可在实验误差范围之内。所以，分子力学是研究生物化学体系的有效和可行的手段。分子力学的核心是分子力场。本文介绍了分子力场的量子力学背景、分子力场和光谱力场之间的关系。分子力场的一般形式、分子力场参数的确定、几类常见的分子力场，并对量子力场的确定、分子力场发展的最新动态以及位能函数的重要性和作用进行了讨论。

Molecular mechanics(MM) is a computational methods that is now routinely used by chemists.In contrast to ab intio and semi empirical quantum mechanical calculation methods,MM can save significant calculation time for large molecules.For the most part,the discrepancies between experimental and calculated molecular geometries by MM are within experimental error.So,MM is the effctive and practical theoretical appraoch to many biochemical system.The core of MM is molecular force field.In this review,the quantum mechanics background of the molecular force field,the relationship of molecular force field and spectroscopic force field,the general forms of molecular force field,determining of the molecular force field parameters,several well known molecular force fields have been introduced.Close attention have also been paid to the derivation of quantum mechanical force field,the new trends in molecular force field as well as the importance and function of molecular potential energy.