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Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields
The frequency of biaryl substructures in a database of approved oral drugs has been analyzed. This led to designation of 20 prototypical biaryls plus 10 arylpyridinones for parameterization in the OPLS all-atom force fields. Bond stretching, angle-bending, and torsional parameters were developed to...
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| Hauptverfasser: | , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2013
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3707137/ https://ncbi.nlm.nih.gov/pubmed/23621692 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci4001597 |
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