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CDOCKER and λ-dynamics for prospective prediction in D3R Grand Challenge 2
The opportunity to prospectively predict ligand bound poses and free energies of binding to the Farnesoid X Receptor in the D3R Grand Challenge 2 provided a useful exercise to evaluate CHARMM based docking (CDOCKER) and λ-dynamics methodologies for use in “real-world” applications in computer aided...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5767529/ https://ncbi.nlm.nih.gov/pubmed/28884249 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-017-0050-5 |
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