期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 9, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4793625
关键词
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资金
- LoLa grant from the BBSRC
- Marie Curie Intra European Fellowship
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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793625]
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