Tronchet J M, Komaromi I
Institute of Pharmaceutical Chemistry, University of Geneva, Switzerland.
Int J Biol Macromol. 1993 Feb;15(1):69-72. doi: 10.1016/s0141-8130(05)80091-1.
Based on results of MP2/6-31G* ab initio calculations an MM2 molecular mechanical parameter set has been developed for molecules containing N(sp3)-O(sp3) single bonds, existing parameters concerning the other bonds being retained. The new parameter set was tested for small organic compounds. A simple, generally applicable multilinear regression algorithm has been used and a program written to complement an existing force field (e.g. MM2) with such parameters extracted from quantum chemical computations.
基于MP2/6 - 31G*从头算计算结果，已针对含有N(sp3)-O(sp3)单键的分子开发了一套MM2分子力学参数集，其他键的现有参数保持不变。该新参数集已针对小型有机化合物进行了测试。使用了一种简单、通用的多线性回归算法，并编写了一个程序，以便用从量子化学计算中提取的此类参数补充现有的力场（如MM2）。
