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Statistically optimal analysis of samples from multiple equilibrium states

Open access
Shirts, Michael R., Chodera, John D.·2008·The Journal of Chemical Physics
DOI 10.1063/1.2978177
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Abstract

We present a new estimator for computing free energy differences and thermodynamic expectations as well as their uncertainties from samples obtained from multiple equilibrium states via either simulation or experiment. The estimator, which we call the multistate Bennett acceptance ratio estimator (MBAR) because it reduces to the Bennett acceptance ratio estimator (BAR) when only two states are considered, has significant advantages over multiple histogram reweighting methods for combining data from multiple states. It does not require the sampled energy range to be discretized to produce histograms, eliminating bias due to energy binning and significantly reducing the time complexity of computing a solution to the estimating equations in many cases. Additionally, an estimate of the statistical uncertainty is provided for all estimated quantities. In the large sample limit, MBAR is unbiased and has the lowest variance of any known estimator for making use of equilibrium data collected from multiple states. We illustrate this method by producing a highly precise estimate of the potential of mean force for a DNA hairpin system, combining data from multiple optical tweezer measurements under constant force bias.

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Metadata

Authors
Shirts, M. R., & Chodera, J. D.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2008-09-23
Volume
129
Issue
12
Pages
124105-124105
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.2978177
OpenAlex
W2024762727
Cited by
1,849
References
1
FWCI
18.07
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: Statistically optimal analysis of samples from multiple equilibrium states. https://app.cochat.ai/papers/10.1063/1.2978177
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Shirts, M. R., & Chodera, J. D. (2008). Statistically optimal analysis of samples from multiple equilibrium states. The Journal of Chemical Physics. https://doi.org/10.1063/1.2978177

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