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Bringing Clarity to the Prediction of Protein–Ligand Binding Free Energies via “Blurring”
[Image: see text] We present a method to evaluate the free energies of ligand binding utilizing a Monte Carlo estimation of the configuration integrals concomitant with uncertainty quantification. Ensembles for integration are built through systematically perturbing an initial ligand conformation in...
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| Huvudupphovsmän: | , , , |
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| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
American Chemical Society
2014
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| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4006398/ https://ncbi.nlm.nih.gov/pubmed/24803861 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400995c |
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