Applications of Graph Theory to modeling and predicting some physico-chemical properties and QSPR study

Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

ISPTC20_091

تاریخ نمایه سازی: 2 تیر 1397

Abstract:

Graph theory is a branch of mathematics which about graph are discussed and commonly calledtopological indices, which are important descriptors of molecular structure. In this study the relationshipbetween the Randic (1), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW), and WienerPolarity (WP) to the thermal energy (Eth), and heat capacity (CV) of 80 Amino acids is represented.Physicochemical properties are taken from the quantum mechanics methodology with HF level using the abinitio 6-31G basis sets. The multiple linear regressions (MLR) and Back ward methods (with significant at the0.05 level) were employed to give the QSPR models. The satisfactory obtained results show that combining thetwo descriptors (J, 1X) are excellent descriptors for predicted (CV),and (Eth) of the amino acids derivatives.

Authors

A Safaria

Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, P.O. Box ۳۸۱۳۵-۵۶۷, Arak ۳۸۳۶۱-۱-۹۱۳۱, Iran

F Shafiei

Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, P.O. Box ۳۸۱۳۵-۵۶۷, Arak ۳۸۳۶۱-۱-۹۱۳۱, Iran