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Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
We selected 145 reference organic molecules that include model fragments used in computer-aided drug design. We calculated 158 conformational energies and barriers using force fields, with wide applicability in commercial and free softwares and extensive application on the calculation of conformatio...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10618395/ https://www.ncbi.nlm.nih.gov/pubmed/37597063 http://dx.doi.org/10.1007/s10822-023-00513-5 |