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Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carr...

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書誌詳細
主要な著者: Wang, Bo, Li, Liwei, Hurley, Thomas D., Meroueh, Samy O.
フォーマット: Artigo
言語:Inglês
出版事項: 2013
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC4058328/
https://ncbi.nlm.nih.gov/pubmed/24032517
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci400312v
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