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Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach
[Image: see text] Molecular docking has traditionally mostly been employed in the field of protein–ligand binding. Here, we extend this method, in combination with DFT-level geometry optimizations, to locate guest molecules inside the pores of metal–organic frameworks. The position and nature of the...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9841564/ https://www.ncbi.nlm.nih.gov/pubmed/36660093 http://dx.doi.org/10.1021/acs.jpcc.2c05561 |