Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts
Here, we demonstrate a method to estimate the uncertainty (confidence intervals and standard errors) of free energy differences calculated by molecular simulations. The widths of confidence intervals and standard errors can be calculated solely from temperature and the number of transitions between...
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| Veröffentlicht in: | Journal of chemical theory and computation 2023-04, Vol.19 (7), p.2102-2108 |
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| container_end_page | 2108 |
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| container_issue | 7 |
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| container_title | Journal of chemical theory and computation |
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| creator | Kříž, Pavel Beránek, Jan Spiwok, Vojtěch |
| description | Here, we demonstrate a method to estimate the uncertainty (confidence intervals and standard errors) of free energy differences calculated by molecular simulations. The widths of confidence intervals and standard errors can be calculated solely from temperature and the number of transitions between states. Uncertainty (95% confidence interval) lower than ±1 kcal/mol can be achieved by a simulation with four forward and four reverse transitions. For a two-state Markovian system, the confidence interval is exact, regardless the number of transitions. |
| doi_str_mv | 10.1021/acs.jctc.2c01237 |
| format | Article |
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The widths of confidence intervals and standard errors can be calculated solely from temperature and the number of transitions between states. Uncertainty (95% confidence interval) lower than ±1 kcal/mol can be achieved by a simulation with four forward and four reverse transitions. 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| subjects | Confidence intervals Errors Free energy Mathematical analysis Simulation Thermodynamics Uncertainty |
| title | Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts |
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