Cachau R E
Structural Biochemistry Program, Frederick Biomedical Supercomputing Center, PRI/Dyn Corp., National Cancer Institute-Frederick Cancer Research, and Development Center, MD 21702-1201.
Biophys Chem. 1994 Aug;51(2-3):217-33. doi: 10.1016/0301-4622(94)00043-3.
The ability to accurately describe the force field of a molecule is of great importance in spectroscopic and drug design studies. However, the fitting of accurate potential energy functions has proved to be a highly complex task. The description through a simple generic formula of all conformations of a molecule has proved to be a seldom reliable procedure, while more complex representations are increasingly difficult to fit, slower to compute, and difficult to program. In this work, alternative procedures are explored: (1) the intramolecular force fields are expanded in a floating polynomial representation; (2) a fast treatment for the non-bonded interactions is applied. The advantage of these treatments is in their ability to describe highly accurate representations of molecules in a very efficient manner. The main difficulty is a heavy trade off in computer memory usage. Some of the more frequently used force fields for water, and a first principle force field are used as a test of these techniques.
在光谱学和药物设计研究中，准确描述分子力场的能力至关重要。然而，事实证明，拟合精确的势能函数是一项极其复杂的任务。通过简单通用公式描述分子的所有构象已被证明是一种很少可靠的方法，而更复杂的表示方式越来越难以拟合、计算速度慢且难以编程。在这项工作中，探索了替代方法：（1）分子内力场以浮动多项式表示展开；（2）对非键相互作用采用快速处理方法。这些处理方法的优点在于它们能够以非常有效的方式描述分子的高精度表示。主要困难在于计算机内存使用方面的巨大权衡。一些更常用的水的力场以及第一性原理力场被用作这些技术的测试。
