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The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations
We present the Rate from Event Durations (RED) scheme, a new scheme that more efficiently calculates rate constants using the weighted ensemble path sampling strategy. This scheme enables rate-constant estimation from shorter trajectories by incorporating the probability distribution of event durati...
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| Veröffentlicht in: | J Chem Phys |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2021
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7972523/ https://ncbi.nlm.nih.gov/pubmed/33752378 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0041278 |
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