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- W2078162783 abstract "In order to characterise the dynamics of proteins, a well-established method is to incorporate experimental parameters as replica-averaged structural restraints into molecular dynamics simulations. Here, we justify this approach in the case of interproton distance information provided by nuclear Overhauser effects by showing that it generates ensembles of conformations according to the maximum entropy principle. These results indicate that the use of replica-averaged structural restraints in molecular dynamics simulations, given a force field and a set of experimental data, can provide an accurate approximation of the unknown Boltzmann distribution of a system." @default.
- W2078162783 created "2016-06-24" @default.
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- W2078162783 date "2013-03-07" @default.
- W2078162783 modified "2023-09-30" @default.
- W2078162783 title "Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle" @default.
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- W2078162783 doi "https://doi.org/10.1063/1.4793625" @default.
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