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How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
Molecular dynamics simulations of hemicarcerands and related variants allow the study of constrictive binding and offer insight into the rules of molecular complexation, but are limited because three-dimensional models of hemicarcerands are tedious to build and their atomic charges are complicated t...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814894/ https://www.ncbi.nlm.nih.gov/pubmed/36697600 http://dx.doi.org/10.1038/s42004-021-00469-3 |