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Enhanced sampling and applications in protein folding in explicit solvent
We report a single-copy tempering method for simulating large complex systems. In a generalized ensemble, the method uses runtime estimate of the thermal average energy computed from a novel integral identity to guide a continuous temperature-space random walk. We first validated the method in a two...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2010
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2905458/ https://ncbi.nlm.nih.gov/pubmed/20590175 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3435332 |
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