Characterization of 3D molecular structure

被引：354

作者：

Estrada, E ^{[1
]}

机构：

[1] Univ Santiago de Compostela, Fac Farm, Quim Farmaceut Lab, Dept Organ Chem, E-15706 Santiago De Compostela, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 319卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00158-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel approach to describe the 3D structure of small/medium-sized and large molecules is introduced. A vector and an index are defined on the basis of considering second line graphs with edges weighted by the dihedral angles of the molecule. They measure the 3D 'compactness' or folding of the molecular structures, giving maximum values for the most folded structures. We have ranked five protein models according to their degree of folding. The similarity among these proteins has been determined. showing that the most folded proteins are not similar among them, while the less folded ones are similar to each other. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：713 / 718

页数：6

共 24 条

[1] GEOMETRY-DEPENDENT CHARACTERISTIC-POLYNOMIALS OF MOLECULAR-STRUCTURES
BALASUBRAMANIAN, K
[J]. CHEMICAL PHYSICS LETTERS, 1990, 169 (03) : 224 - 228
[2] ON THE THREE-DIMENSIONAL WIENER NUMBER
Bogdanov, B.
Nikolic, S.
Trinajstic, N.
[J]. JOURNAL OF MATHEMATICAL CHEMISTRY, 1989, 3 (03) : 299 - 309
[3] Devillers J., 1999, Topological Indices and Related Descriptors in QSAR and QSPR
[4] Dobson CM, 1998, ANGEW CHEM INT EDIT, V37, P868, DOI 10.1002/(SICI)1521-3773(19980420)37:7<868::AID-ANIE868>3.0.CO
[5] 2-H
[6] Generalized spectral moments of the iterated line graphs sequence. A novel approach to QSPR studies
Estrada, E
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (01): : 90 - 95
[7] Modelling the diamagnetic susceptibility of organic compounds by a sub-structural graph-theoretical approach
Estrada, E
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1998, 94 (10): : 1407 - 1410
[8] Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles
Estrada, E
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (01): : 23 - 27
[9] Spectral moments of the edge-adjacency matrix of molecular graphs .2. Molecules containing heteroatoms and QSAR applications
Estrada, E
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (02): : 320 - 328
[10] Spectral moments of the edge adjacency matrix in molecular graphs .1. Definition and applications to the prediction of physical properties of alkanes
Estrada, E
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (04): : 844 - 849

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