Conformational ensembles of RNA oligonucleotides from integrating NMR and molecular simulations

Author:

Bottaro Sandro1ORCID,Bussi Giovanni2ORCID,Kennedy Scott D.3ORCID,Turner Douglas H.4,Lindorff-Larsen Kresten1ORCID

Affiliation:

1. Structural Biology and NMR Laboratory, Department of Biology, University of Copenhagen, Copenhagen, Denmark.

2. International School for Advanced Studies, Trieste, Italy.

3. Department of Biochemistry and Biophysics, University of Rochester School of Medicine and Dentistry, Rochester, NY 14642, USA.

4. Department of Chemistry, University of Rochester, Rochester, NY 14627, USA.

Abstract

Combining molecular simulations with NMR spectroscopy enables reconstruction of RNA tetranucleotide conformational ensembles.

Funder

National Institutes of Health

Villum Fonden

European Research Council

Hallas Møller

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

Reference50 articles.

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2. On the use of experimental observations to bias simulated ensembles;Pitera J. W.;J. Chem. Theory Comput.,2012

3. Combining experiments and simulations using the maximum entropy principle;Boomsma W.;PLOS Comput. Biol.,2014

4. Uncertainty in integrative structural modeling;Schneidman-Duhovny D.;Curr. Opin. Struct. Biol.,2014

5. Bayesian ensemble refinement by replica simulations and reweighting;Hummer G.;J. Chem. Phys.,2015

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