THEORETICAL COMPARISON OF CONFORMATIONAL PROPERTIES OF MOLECULES - CONFORMATIONAL PROBABILITY MAPS AND SIMILARITY INDEX

被引:5
作者
BAGINSKI, M
PIELA, L
机构
[1] UNIV WARSAW,DEPT CHEM,PASTEURA 1,PL-02093 WARSAW,POLAND
[2] GDANSK TECH UNIV,DEPT PHARMACEUT TECHNOL & BIOCHEM,PL-80952 GDANSK,POLAND
关键词
D O I
10.1002/jcc.540140412
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The conformational analysis for a molecule is often performed by assuming that the total conformational energy is a function of two dihedral angles. The resulting conformational energy map is sometimes not easy to interpret because what counts is not energy differences but rather the probability distribution map at a given temperature. In the present article, an algorithm to calculate such a map is given. An example concerning N-substituted amino sugars shows how the conformational probability map may be interpreted. In addition, a similarity index is proposed to get a measure of similarity of the conformational properties of two molecules. The index is based upon the analysis of the conformational probability maps for both molecules.
引用
收藏
页码:478 / 483
页数:6
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