English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

We calculated the docking energies between plumbagin and cyclodextrins, usingdensity functional theory (DFT) with several functionals and somesemi-empirical methods. Our DFT results revealed that GD3 dispersion forcecorrection significantly improves the reliability of prediction. Alsosufficient amount of long-range exchange is important to make it reliablefurther, agreeing with the previous work on argon dimer. In the semi-empiricalmethods, PM6 and PM7 qualitatively reproduce the stabilization by docking , yetunder- and over-estimating the docking energies by ~10 kcal/mol, respectively.

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