Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle
Articolo
Data di Pubblicazione:
2013
Citazione:
Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle / A. Cavalli, C. Camilloni, M. Vendruscolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 138:9(2013), pp. 094112.1-094112.5. [10.1063/1.4793625]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Molecular Structure; Entropy; Molecular Dynamics Simulation; Physics and Astronomy (all); Physical and Theoretical Chemistry; Medicine (all)
Elenco autori:
A. Cavalli, C. Camilloni, M. Vendruscolo
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