QSPR Models of Physicochemical Properties of Natural Amino Acids by Using Topological Indices and MLR Method

摘要

The mathematical has provided very useful tools for relationships between the structures and molecular properties. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In this study the relationship between the Randic' (X-1), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (Wp) to the thermal energy (E-th k /ol), heat capacity (C-v J/mol K) and entropy (SJ/mol K) of 19 natural amino acids is represented.