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Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding
The generation of a complete ensemble of geometrical configurations is required to obtain reliable estimations of absolute binding free energies by alchemical free-energy methods. Molecular dynamics (MD) is the most popular sampling method, but the representation of large biomolecular systems may be...
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| 出版年: | J Chem Theory Comput |
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| 主要な著者: | , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2018
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6311413/ https://ncbi.nlm.nih.gov/pubmed/29708338 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00031 |
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