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Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with Milestoning
Reaction coordinates are vital tools for qualitative and quantitative analysis of molecular processes. They provide a simple picture of reaction progress and essential input for calculations of free energies and rates. Iso-committor surfaces are considered the optimal reaction coordinate. We present...
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| Vydáno v: | Entropy (Basel) |
|---|---|
| Hlavní autoři: | , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2017
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5531205/ https://ncbi.nlm.nih.gov/pubmed/28757794 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/e19050219 |
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