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Predicting absolute ligand binding free energies to a simple model site
A central challenge in structure-based ligand design is the accurate prediction of binding free energies. Here, we apply alchemical free energy calculations in explicit solvent to predict ligand binding in a model cavity in T4 lysozyme. Even in this simple site, there are challenges. We made systema...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2104542/ https://ncbi.nlm.nih.gov/pubmed/17599350 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmb.2007.06.002 |
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