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Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Stockholm University, Science for Life Laboratory (SciLifeLab). University of Cagliari, Italy.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Stockholm University, Science for Life Laboratory (SciLifeLab). Stellenbosch University, South Africa.
Number of Authors: 2
2015 (English)In: Nuclear Magnetic Resonance: A Specialist Periodical Report / [ed] K. Kamienska Trela, Royal Society of Chemistry, 2015, Vol. 44, 592-616 p.Chapter in book (Refereed)
Abstract [en]

NMR spectroscopy and MD simulations are highly complementary techniques to study molecular structures, interactions and dynamics. MD simulations are currently reaching the millisecond timescales covering a great variety of dynamical processes. Faster computers and new efficient sampling techniques allow calculations of NMR averages for a more reliable comparison with experiment, while new generations of force fields give better and better agreement between simulated and measured quantities. We review in this Chapter studies where close combination of these two techniques is the method itself to obtain the results and draw conclusions on the dynamics of bio, organic and inorganic systems.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2015. Vol. 44, 592-616 p.
Series
Nuclear Magnetic Resonance, ISSN 0305-9804 ; 44
National Category
Chemical Sciences Physical Sciences Other Engineering and Technologies
Identifiers
URN: urn:nbn:se:su:diva-137789DOI: 10.1039/9781782622758-00592ISI: 000387274000015ISBN: 978-1-78262-052-5 (print)ISBN: 978-1-78262-515-5 (print)OAI: oai:DiVA.org:su-137789DiVA: diva2:1063832
Available from: 2017-01-11 Created: 2017-01-10 Last updated: 2017-01-11Bibliographically approved

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