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Absolute binding free energies between T4 lysozyme and 141 small molecules: calculations based on multiple rigid receptor configurations
We demonstrate the feasibility of estimating protein-ligand binding free energies using multiple rigid receptor configurations. Based on T4 lysozyme snapshots extracted from six alchemical binding free energy calculations with a flexible receptor, binding free energies were estimated for a total of...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5612505/ https://ncbi.nlm.nih.gov/pubmed/28430432 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b01183 |
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