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Unifying Single-Channel Permeability From Rare-Event Sampling and Steady-State Flux
Various all-atom molecular dynamics (MD) simulation methods have been developed to compute free energies and crossing rates of ions and small molecules through ion channels. However, a systemic comparison across different methods is scarce. Using a carbon nanotube as a model of small conductance ion...
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| Hauptverfasser: | , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Frontiers Media S.A.
2022-04-01
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| Schriftenreihe: | Frontiers in Molecular Biosciences |
| Schlagworte: | |
| Online Zugang: | https://www.frontiersin.org/articles/10.3389/fmolb.2022.860933/full |
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