建立大环分子三维结构的研究

Study of Building 3-D Molecular Structure of Macrorings

提出了自动建立大环分子三维结构的方法,这一方法可在知识库的支持下完全自动地建立大环分子的三维结构,从而克服了模板法构造环时的限制,精度可满足计算机辅助分子设计的要求。本文对这一方法中的距离几何方法以及其误差方程进行了详细讨论.

The method for automatically building 3-D molecular structure of macrorings has been proposed in the paper. The method can build the 3-D models of macrorings full automatically with the support of a knowledge base. The restrictions of templet methods for building rings have been overcome. The results can meet the needs of computer-aided molecular design. The distance geometry and its error functions in the method have been discussed in detail.