Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts
Author:
Affiliation:
1. Faculty of Mathematics and Physics, Charles University, 186 75 Prague, Czech Republic
2. Department of Biochemistry and Microbiology, University of Chemistry and Technology, 166 28 Prague, Czech Republic
Funder
Grantov? Agentura Cesk? Republiky
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01237
Reference20 articles.
1. Error estimates on averages of correlated data
2. Bussi, G.; Tribello, G. A. In Biomolecular Simulations: Methods and Protocols; Bonomi, M., Camilloni, C., Eds. Springer: New York, NY, 2019; pp 529–578.
3. Guidelines for the analysis of free energy calculations
4. On the Interpretation of χ 2 from Contingency Tables, and the Calculation of P
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