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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2019
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| Materias: | |
| 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 |