scholarly journals Molecular van der Waals Space and Topological Indices from the Distance Matrix

Molecules ◽  
2004 ◽  
Vol 9 (12) ◽  
pp. 1053-1078 ◽  
Author(s):  
Dan Ciubotariu ◽  
Mihai Medeleanu ◽  
Vicentiu Vlaia ◽  
Tudor Olariu ◽  
Ciprian Ciubotariu ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Distance Matrix ◽  
Topological Indices

scholarly journals CP-MLR directed QSAR study of carbonic anhydrase inhibitors: sulfonamide and sulfamate inhibitors

2009 ◽  
Vol 7 (4) ◽  
pp. 909-922 ◽  
Author(s):  
Brij Sharma ◽  
Pradeep Pilania ◽  
Prithvi Singh ◽  
Susheela Sharma ◽  
Yenamandra Prabhakar
Keyword(s):  
Van Der Waals ◽  
Distance Matrix ◽  
Computational Procedure ◽  
Carbonic Anhydrases ◽  
Inhibition Activity ◽  
Qsar Study ◽  
Van Der Waals Volume ◽  
Content Index ◽  
Dragon Descriptors ◽  
Qsar Models

AbstractThe inhibition activities of sulfonamide and sulfamate derivatives for human carbonic anhydrases have been quantitatively analyzed using DRAGON descriptors. QSAR models have been obtained through combinatorial protocol-multiple linear regression (CP-MLR) computational procedure. For the hCA I inhibition activity, a higher value of information content index of the 1-order neighborhood symmetry (IC1) and a lower value of the Moran autocorrelations, MATS2v and MATS1p, along with a lower number of sulfur atoms in a molecular structure (nRSR) is beneficial to the activity. A higher number of 5-membered rings (nR05), a bigger distance between nitrogen and sulfur T(N..S), and a higher value of van der Waals volume weighted descriptor (GATS6v), are helpful to improve the hCA II inhibition activity. For the inhibition of hpCA, a lower value of the descriptors Jhetv and PW5, and higher values of the eigenvalue sum from Z weighted distance matrix, SEigZ, the Moran autocorrelation of lag 8 weighted by atomic van der Waals volumes, MATS8v and the Moran autocorrelation of lag 4 weighted by atomic Sanderson electronegativities, MATS4e are favorable. The derived significant models in such descriptors may further be used to synthesize new potential compounds and to decipher the mode of their actions at molecular level.

Some topological indices in fuzzy graphs

2020 ◽  
Vol 39 (5) ◽  
pp. 6033-6046
Author(s):  
Shriram Kalathian ◽  
Sujatha Ramalingam ◽  
Sundareswaran Raman ◽  
Narasimman Srinivasan
Keyword(s):  
Graph Theory ◽  
Classical Model ◽  
Distance Matrix ◽  
Wiener Index ◽  
Topological Indices ◽  
Fuzzy Graph ◽  
Structural Graph ◽  
Chemical Graph Theory ◽  
Fuzzy Graphs ◽  
Schultz Index

A fuzzy graph is one of the versatile application tools in the field of mathematics, which allows the user to easily describe the fuzzy relation between any objects. The nature of fuzziness is favorable for any environment, which supports to predict the problem and solving it. Fuzzy graphs are beneficial to give more precision and flexibility to the system as compared to the classical model (i.e.,) crisp theory. A topological index is a numerical quantity for the structural graph of the molecule and it can be represented through Graph theory. Moreover, its application not only in the field of chemistry can also be applied in areas including computer science, networking, etc. A lot of topological indices are available in chemical-graph theory and H. Wiener proposed the first index to estimate the boiling point of alkanes called ‘Wiener index’. Many topological indices exist only in the crisp but it’s new to the fuzzy graph environment. The main aim of this paper is to define the topological indices in fuzzy graphs. Here, indices defined in fuzzy graphs are Modified Wiener index, Hyper Wiener index, Schultz index, Gutman index, Zagreb indices, Harmonic index, and Randić index with illustrations. Bounds for some of the indices are proved. The algorithms for distance matrix and MWI are shown. Finally, the application of these indices is discussed.

Topologische Indices alternierender polycyclischer aromatischer Kohlenwasserstoffe und ihre Korrelationen mit elektronischen Eigenschaften / Topological Indices of Alternant Polycyclic Aromatic Hydrocarbons and their Correlations with Electronic Properties

1981 ◽  
Vol 36 (11) ◽  
pp. 1217-1221
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Distance Matrix ◽  
Topological Indices ◽  
Matrix Elements ◽  
Wiener Number ◽  
Polycyclic Aromatic ◽  
Aromatic Systems

The half-sum of the distance matrix elements derived from the characteristic graphs, i.e. the Wiener number of these graphs is proposed as a new topological index for alternant polycyclic aromatic hydrocarbons. It is shown by regression analysis that correlations between topological indices and electronic properties of alternant aromatic systems do only exist for those indices and properties which depend to the same degree from the size of the systems and for which the corresponding relation applies to the topology.

Infrared diode laser jet spectroscopy of the van der Waals complex (N2O)2

1997 ◽  
Vol 91 (4) ◽  
pp. 689-696 ◽  
Author(s):  
HAI-BO QIAN ◽  
WOUTER HERREBOUT ◽  
BRIAN HOWARD
Keyword(s):  
Diode Laser ◽  
Van Der Waals ◽  
Van Der Waals Complex

Applications of the augmented van der waals theory of fluids

1978 ◽  
Vol 75 ◽  
pp. 347-352 ◽  
Author(s):  
Aleksander Kreglewski ◽  
Stephen S. Chen
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Theory

Molecular motion in the van der Waals solid C6H6:C6F6

1992 ◽  
Vol 89 ◽  
pp. 1755-1766 ◽  
Author(s):  
JH Williams ◽  
RP White
Keyword(s):  
Molecular Motion ◽  
Van Der Waals
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