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Rapid estimation of hydration thermodynamics of macromolecular regions
This work describes a novel protocol to efficiently calculate the local free energy of hydration of specific regions in macromolecules. The method employs Monte Carlo simulations in the grand canonical ensemble to generate water configurations in a selected spherical region in the macromolecule. Exc...
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| Main Authors: | , |
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| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
AIP Publishing LLC
2013
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3751957/ https://ncbi.nlm.nih.gov/pubmed/23927290 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4817344 |
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