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


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Article
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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.

Description
Keywords
Molecular Conformation, Thermodynamics
Journal Title
J Chem Inf Model
Conference Name
Journal ISSN
1549-9596
1549-960X
Volume Title
Publisher
American Chemical Society (ACS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/P020259/1)
Trinity College Cambridge and Krishnan-Ang Studentships Programme Engineering and Physical Sciences Research Council (capital grant EP/P020259/1)
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