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The SAMPL5 Host-Guest Challenge: Computing Binding Free Energies and Enthalpies from Explicit Solvent Simulations by the Attach-Pull-Release (APR) Method
The absolute binding free energies and binding enthalpies of twelve host-guest systems in the SAMPL5 blind challenge were computed using our attach-pull-release (APR) approach. This method has previously shown good correlations between experimental and calculated binding data in retrospective studie...
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| Vydáno v: | J Comput Aided Mol Des |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2016
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5241238/ https://ncbi.nlm.nih.gov/pubmed/27638809 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9970-8 |
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