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The incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery
Proteins fluctuate between alternative conformations, which presents a challenge for ligand discovery because such flexibility is difficult to treat computationally owing to problems with conformational sampling and energy weighting. Here, we describe a flexible-docking method that samples and weigh...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
2014
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4144196/ https://www.ncbi.nlm.nih.gov/pubmed/24950326 http://dx.doi.org/10.1038/nchem.1954 |