Applications of Graph Theory to modeling and predicting some physico-chemical properties and QSPR study
Publish place: 20th Iranian Conference on the Chemistry of Physics
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.
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