Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches
Binding affinity and intermolecular interactions are essential characteristics that could be used to comprehend molecular recognition between molecules in supramolecular host-guest systems. This work presented a molecular docking simulation and density functional theory (DFT) calculation at the B3LY...
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| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
Springer Science+Business Media, LLC, part of Springer Nature
2021
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| Subjects: | |
| Online Access: | http://eprints.utm.my/id/eprint/94095/ http://dx.doi.org/10.1007/s11224-020-01708-4 |
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