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Automated and Efficient Generation of General Molecular Aggregate Structures
Modeling intermolecular interactions of complex non‐covalent structures is important in many areas of chemistry. To facilitate the generation of reasonable dimer, oligomer, and general aggregate geometries, we introduce an automated computational interaction site screening (aISS) workflow. This easy...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10107477/ https://www.ncbi.nlm.nih.gov/pubmed/36394430 http://dx.doi.org/10.1002/anie.202214477 |