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Veniamin Y. Grigorev1, Ludmila D. Grigoreva2, Oleg V. Tinkov3
Calculation
and Properties of 3D Molecular Shannon Entropy Using Interatomic Distance
Histograms
Abstract
Abstract. Interatomic
distance histograms (IDH) are used to calculate the Shannon entropies (H) of a
number of molecules. Considering that the H values obtained on the basis of
conventional IDH do not adequately reflect the geometric structure of
molecules, it was proposed to use modified histograms of interatomic distances
by calculating interatomic distances in the range of 0–10 Å and filling
zero bins with low intensity. The main structural factors affecting the H
values are revealed. The possibility of using the Shannon entropy as a
molecular descriptor in the development of new functional materials is studied.
Key words: Shannon
entropy, histogram, molecular modeling, QSAR, QSPR
Copyright (C) Chemistry Dept., Moscow State University, 2002
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