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Enhanced sampling simulation analysis of the structure of lignin in the THF-water miscibility gapThis manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).Electronic supplementary information (ESI) available: Additional details regarding the replica-exchange simulation, example kinetic fits, and SASA measurements are provided. See DOI: 10.1039/c5cp07088k



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enthalten in: Green chemistry | 2016