| Autor: |
Lam, Ching Ching, Goodman, Jonathan M |
| Přispěvatelé: |
Lam, Ching Ching [0000-0001-7332-5656], Goodman, Jonathan M [0000-0002-8693-9136], Apollo - University of Cambridge Repository |
| Rok vydání: |
2023 |
| Předmět: |
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| DOI: |
10.17863/cam.99091 |
| Popis: |
CONFPASS (Conformer Prioritizations and Analysis for DFT re-optimizations) has been developed to extract dihedral angle descriptors from conformational searching outputs, perform clustering, and return a priority list for density functional theory (DFT) re-optimizations. Evaluations were conducted with DFT data of the conformers for 150 structurally diverse molecules, most of which are flexible. CONFPASS gives a confidence estimate that the global minimum structure has been found, and based on our dataset, we can have 90% confidence after optimizing half of the FF structures. Re-optimizing conformers in order of the FF energy often generates duplicate results; using CONFPASS, the duplication rate is reduced by a factor of 2 for the first 30% of the re-optimizations, which include the global minimum structure about 80% of the time. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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