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An adaptive weighted ensemble procedure for efficient computation of free energies and first passage rates
We introduce an adaptive weighted-ensemble procedure (aWEP) for efficient and accurate evaluation of first-passage rates between states for two-state systems. The basic idea that distinguishes aWEP from conventional weighted-ensemble (WE) methodology is the division of the configuration space into s...
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| Autors principals: | , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Institute of Physics
2012
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3460967/ https://ncbi.nlm.nih.gov/pubmed/22979844 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4748278 |
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