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Accelerated estimation of long-timescale kinetics from weighted ensemble simulation via non-Markovian “microbin” analysis
The weighted ensemble (WE) simulation strategy provides unbiased sampling of non-equilibrium processes, such as molecular folding or binding, but the extraction of rate constants relies on characterizing steady state behavior. Unfortunately, WE simulations of sufficiently complex systems will not re...
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| Опубликовано в: : | J Chem Theory Comput |
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| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2020
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8045600/ https://ncbi.nlm.nih.gov/pubmed/32990438 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00273 |
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