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Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning
Stacking interactions play a crucial role in drug design, as we can find aromatic cores or scaffolds in almost any available small molecule drug. To predict optimal binding geometries and enhance stacking interactions, usually high-level quantum mechanical calculations are performed. These calculati...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8032969/ https://www.ncbi.nlm.nih.gov/pubmed/33842433 http://dx.doi.org/10.3389/fchem.2021.641610 |