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• W4383710516 abstract "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." @default.
• W4383710516 created "2023-07-11" @default.
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• W4383710516 date "2023-07-10" @default.
• W4383710516 modified "2023-10-14" @default.
• W4383710516 title "CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches" @default.
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• W4383710516 doi "https://doi.org/10.1021/acs.jcim.3c00649" @default.
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