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Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
Advanced molecular docking methods often aim at capturing the flexibility of the protein upon binding to the ligand. In this study, we investigate whether instead a simple rigid docking method can be applied, if combined with multiple target structures to model the backbone flexibility and molecular...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5767213/ https://www.ncbi.nlm.nih.gov/pubmed/29052792 http://dx.doi.org/10.1007/s10822-017-0074-x |