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Protein–Ligand CH−π Interactions: Structural Informatics, Energy Function Development, and Docking Implementation
[Image: see text] Here, we develop an empirical energy function based on quantum mechanical data for the interaction between methane and benzene that captures the contribution from CH−π interactions. Such interactions are frequently observed in protein–ligand crystal structures, particularly for car...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10448718/ https://www.ncbi.nlm.nih.gov/pubmed/37493980 http://dx.doi.org/10.1021/acs.jctc.3c00300 |