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Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by ligand competitive saturation approaches
Accurate and rapid estimation of relative binding affinities of ligand-protein complexes is a requirement of computational methods for their effective use in rational ligand design. Of the approaches commonly used, free energy perturbation (FEP) methods are considered one of the most accurate, thoug...
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| 出版年: | J Comput Chem |
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| 主要な著者: | , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2016
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5403604/ https://ncbi.nlm.nih.gov/pubmed/27782307 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24522 |
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