Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F23%3A43926083" target="_blank" >RIV/60461373:22330/23:43926083 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/23:10472114
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.2c01237" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.2c01237</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.2c01237" target="_blank" >10.1021/acs.jctc.2c01237</a>

Result language
angličtina
Original language name
Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts
Original language 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. © 2023 American Chemical Society
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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