vdW和长程交换相互作用对DFT预测的白花丹精与环糊精对接能的重要性
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
摘要：
采用密度泛函理论和一些半经验方法计算了白花丹精与环糊精的分子对接能。我们的DFT结果表明，GD 3色散力校正显着提高了预测的可靠性。此外，足够的远程交换量是重要的，使其可靠的进一步，同意与以前的工作氩二聚体。在半经验方法中，PM 6和PM 7定性地再现了对接的稳定性，但分别低估和高估了~10千卡/摩尔的对接能。
英文摘要：
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT results revealed that GD3 dispersion force correction significantly improves the reliability of prediction. Also sufficient amount of long-range exchange is important to make it reliable further, agreeing with the previous work on argon dimer. In the semi-empirical methods, PM6 and PM7 qualitatively reproduce the stabilization by docking , yet under- and over-estimating the docking energies by ~10 kcal/mol, respectively.
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