Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins

Tom Ichibha, Ornin Srihakulung, Guo Chao +4

We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…