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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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書目詳細資料
Main Authors: Wang, Lingle, Berne, B. J., Friesner, Richard A.
格式: Artigo
語言:Inglês
出版: National Academy of Sciences 2012
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在線閱讀: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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