Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Abstract We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM) dataset that contains the structural and electronic information of 59,783 low-and high-energy conformers of 1,653 molecules with a total number of atoms ranging from 2 to 92 (mean: 50.9), and containing up...
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| Principais autores: | , , , , , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Portfolio
2024-07-01
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| coleção: | Scientific Data |
| Acesso em linha: | https://doi.org/10.1038/s41597-024-03521-8 |
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