Quantitative Structure Property Relationship Models for the Prediction of Heat Capacity of Amino Acid Derivatives Using Topological Indices
کد مقاله : 1059-PHYSCHEM20
طاهره مومنی اصفهانی *، فاطمه شفیعی
چکیده مقاله:
Abstract: The present work represents a quantitative structure–property relationship (QSPR) study for predicting of heat capacity (Cv) of 35 amino acids derivatives based on the Randic (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper Wiener (WW) and Wiener Polarity (WP) topological indices. The calculation was performed by the ab-initio method at HF/6-31G (d) level of theory. The correlation coefficients (R) between experimental and predicted heat capacity (Cv) for the prediction set by multiple linear regressions (MLR) and partial least square (PLS) methods are 0.9263 and 0.998, respectively. The results demonstrated that the calculated Cv values by PLS were in good agreement with the experimental ones, and the performance of the PLS model was superior to MLR approach
کلیدواژه ها:
Keywords: "quantitative structure–property relationship", "Amino Acid Derivatives", "PLS".
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