化学
共价键
氢键
非共价相互作用
计算化学
生物分子
分子
从头算
化学物理
有机化学
生物化学
作者
И.К. Петрушенко,Н. А. Иванов
标识
DOI:10.1016/j.comptc.2023.114394
摘要
Non-covalent interactions between Dihydroquercetin (or Taxifolin) (DHQ) and Arabinogalactan (AG) were systematically studied by using a set of theoretical techniques. Symmetry-adapted perturbation theory (SAPT0) calculations confirmed that dispersion and electrostatic interactions play the main role in attractive interactions of the DHQ/AG system (either contributes ∼40%), whereas induction forces contribute into the interaction energy (Eint) only moderately (∼15%). Independent gradient model (IGM) analysis explicitly showed existence of non-covalent interactions, including hydrogen bonds (H-bonds) in the DHQ/AG complex. Ab initio molecular dynamics studies indicated stability of DHQ/AG at room temperature. Finally, we established a stabilization of the DHQ/AG complex in solvents. Our investigations unveil the physical aspects of non-covalent interactions exist in the complex studied of two biomolecules.
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