Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conduc...

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Detalles Bibliográficos
Autores principales: Wahl, Joel, Freyss, Joel, von Korff, Modest, Sander, Thomas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6686419/
https://www.ncbi.nlm.nih.gov/pubmed/31392432
http://dx.doi.org/10.1186/s13321-019-0371-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6686419/
https://www.ncbi.nlm.nih.gov/pubmed/31392432
http://dx.doi.org/10.1186/s13321-019-0371-6

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