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

[Image: see text] 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. Evaluation...

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Detalles Bibliográficos
Autores principales: Lam, Ching Ching, Goodman, Jonathan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10369492/
https://www.ncbi.nlm.nih.gov/pubmed/37428183
http://dx.doi.org/10.1021/acs.jcim.3c00649

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10369492/
https://www.ncbi.nlm.nih.gov/pubmed/37428183
http://dx.doi.org/10.1021/acs.jcim.3c00649

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