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Limits of Free Energy Computation for Protein-Ligand Interactions
A detailed error analysis is presented for the computation of protein-ligand interaction energies. In particular, we show that it is probable that even highly accurate computed binding free energies have errors that represent a large percentage of the target free energies of binding. This is due to...
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| Hlavní autor: | |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2010
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2866028/ https://ncbi.nlm.nih.gov/pubmed/20467461 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100102q |
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