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Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding
In this study several commonly used implicit solvent models are compared with respect to their accuracy of estimating solvation energies of small molecules and proteins, as well as desolvation penalty in protein-ligand binding. The test set consists of 19 small proteins, 104 small molecules, and 15...
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| Wydane w: | J Mol Graph Model |
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| Główni autorzy: | , , , |
| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
2016
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5313374/ https://ncbi.nlm.nih.gov/pubmed/28064081 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmgm.2016.12.011 |
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