On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method
By Benoı̂t Roux, and Jonathan Weare.
Published in Journal of Chemical Physics 138(8): 084107 on February 28, 2013. PMID: 23464140. PMCID: PMC3598863. Link to Pubmed page.
Core Facility: Computational Modeling
An issue of general interest in computer simulations is to incorporate information from experiments into a structural model. An important caveat in pursuing this goal is to avoid corrupting the resulting model with spurious and arbitrary biases. While the problem of biasing thermodynamic ensembles can be formulated rigorously using the maximum entropy method introduced by Jaynes, the approach can be cumbersome in practical applications with the need to determine multiple unknown coefficients iteratively. A popular alternative strategy to incorporate the information from experiments is to rely on restrained-ensemble molecular dynamics simulations. However, the fundamental validity of this computational strategy remains in question. Here, it is demonstrated that the statistical distribution produced by restrained-ensemble simulations is formally consistent with the maximum entropy method of Jaynes. This clarifies the underlying conditions under which restrained-ensemble simulations will yield results that are consistent with the maximum entropy method.
Note: This article was identified by the Journal of Chemical Physics as being on the list of Top 20 Most Read of March 2013.