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Using stochastic models calibrated from nanosecond nonequilibrium simulations to approximate mesoscale information
We demonstrate how the surrogate process approximation (SPA) method can be used to compute both the potential of mean force along a reaction coordinate and the associated diffusion coefficient using a relatively small number (10–20) of bidirectional nonequilibrium trajectories coming from a complex...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Institute of Physics
2009
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2832035/ https://ncbi.nlm.nih.gov/pubmed/19368472 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3106225 |
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