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Modeling Protein-Ligand Binding by Mining Minima
We present the first application of the mining minima algorithm to protein-small molecule binding. This end-point approach use an empirical force field and implicit solvent models, treats the protein binding-site as fully flexible and estimates free energies as sums over local energy wells. The calc...
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| 主要な著者: | , , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2010
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3359898/ https://ncbi.nlm.nih.gov/pubmed/22639555 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100245n |
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