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• W2432507983 abstract "Averaging across multiple replicas provides a straightforward and rigorous approach to employ averaged experimental data as restraints in molecular simulations. One significant practical obstacle is to optimally choose the number of replicas, N. Here, we describe a statistical method to estimate the intrinsic entropy-loss associated with modeling some data using N replicas, from an unbiased simulation. We discuss how having such a measure at hand may be used to assess N optimally." @default.
• W2432507983 created "2016-06-24" @default.
• W2432507983 creator A5022575407 @default.
• W2432507983 creator A5089814380 @default.
• W2432507983 date "2015-08-19" @default.
• W2432507983 modified "2023-10-17" @default.
• W2432507983 title "Quantification of Entropy-Loss in Replica-Averaged Modeling" @default.
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• W2432507983 doi "https://doi.org/10.1021/acs.jctc.5b00579" @default.
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