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Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge
The design of new host–guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities in material sciences or biotechnological applications. A computational tool capable of automatically predicting the binding free energy of any host–gues...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7904704/ https://www.ncbi.nlm.nih.gov/pubmed/33464434 http://dx.doi.org/10.1007/s10822-020-00370-6 |