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The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D(4) Receptor
Recently, a computational approach combining a structure–activity relationship library containing pairs of halogenated ligands and their corresponding unsubstituted ligands (called XSAR) with QM-based molecular docking and binding free energy calculations was developed and used to search for amino a...
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| Udgivet i: | Molecules |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
MDPI
2019
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6983170/ https://ncbi.nlm.nih.gov/pubmed/31881785 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25010091 |
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