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On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities
We apply a free energy perturbation simulation method, free energy perturbation/replica exchange with solute tempering, to two modifications of protein–ligand complexes that lead to significant conformational changes, the first in the protein and the second in the ligand. The approach is shown to fa...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3277581/ https://ncbi.nlm.nih.gov/pubmed/22308365 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1114017109 |
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