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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |