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MCCE2: Improving Protein pK(a) Calculations with Extensive Side Chain Rotamer Sampling
Multiconformation continuum electrostatics (MCCE) explores different conformational degrees of freedom in Monte Carlo calculations of protein residue and ligand pK(a)s. Explicit changes in side chain conformations throughout a titration create a position dependent, heterogeneous dielectric response...
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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: |
2009
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2735604/ https://ncbi.nlm.nih.gov/pubmed/19274707 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21222 |
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