Applications of Graph Theory to modeling and predicting some physico-chemical properties and QSPR study
کد مقاله : 1074-PHYSCHEM20
نویسندگان:
افسانه صفری، فاطمه شفیعی *
چکیده مقاله:
Graph theory is a branch of mathematics which about graph are discussed and commonly called topological indices, which are important descriptors of molecular structure. In this study the relationship between the Randic' (1), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW), and Wiener Polarity (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 ab initio 6-31G basis sets. The multiple linear regressions (MLR) and Back ward methods (with significant at the 0.05 level) were employed to give the QSPR models. The satisfactory obtained results show that combining the two descriptors (J, 1X) are excellent descriptors for predicted (CV),and (Eth) of the amino acids derivatives.
کلیدواژه ها:
Amino acids; QSPR; MLR method; Topological indices
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