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Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: The performance of relative free energy calculations
Relative free energy calculations based on molecular dynamics simulations were combined with available experimental binding free energies to predict unknown binding affinities of acyclic Cucurbituril complexes in the blind SAMPL3 competition. The predictions showed good agreement with experimental r...
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| Main Authors: | , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2011
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3584352/ https://ncbi.nlm.nih.gov/pubmed/22198474 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-011-9525-y |
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