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Theoretical comparison of conformational properties of molecules: Conformational probability maps and similarity index
Author(s) -
Bagińki Maciej,
Piela Lucjan
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140412
Subject(s) - dihedral angle , similarity (geometry) , molecule , chemistry , index (typography) , structural similarity , measure (data warehouse) , probability distribution , mathematics , data mining , computer science , artificial intelligence , statistics , image (mathematics) , hydrogen bond , biochemistry , organic chemistry , world wide web
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. © 1993 John Wiley & Sons, Inc.