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Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) wi...
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| Publicat a: | J Comput Aided Mol Des |
|---|---|
| Autors principals: | , , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2016
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5241186/ https://ncbi.nlm.nih.gov/pubmed/27677749 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9968-2 |
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