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CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches.

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.

SUBMITTER: Lam CC

PROVIDER: S-EPMC10369492 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature

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CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches.

Lam Ching Ching CC Goodman Jonathan M JM

Journal of chemical information and modeling 20230710 14

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 struc ...[more]

PMID: 37428183

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