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Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins
University of Gothenburg, Kemivägen 10, SE-412 96 Gothenburg, Sweden.
University of Gothenburg, Kemivägen 10, SE-412 96 Gothenburg, Sweden.
University of Gothenburg, Kemivägen 10, SE-412 96 Gothenburg, Sweden.
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2017 (English)In: ACS omega, ISSN 2470-1343, Vol. 2, no 2, p. 508-516Article in journal (Refereed) Published
Abstract [en]

We have evaluated the ability of nuclear magnetic resonance (NMR) and circular dichroism (CD) spectroscopies to describe the difference in the folding propensities of two structurally highly similar cyclic β-hairpins, comparing the outcome to that of molecular dynamics simulations. NAMFIS-type NMR ensemble analysis and CD spectroscopy were observed to accurately describe the consequence of altering a single interaction site, whereas a single-site 13C NMR chemical shift melting curve-based technique was not.

Place, publisher, year, edition, pages
2017. Vol. 2, no 2, p. 508-516
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Organic Chemistry
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URN: urn:nbn:se:uu:diva-346688DOI: 10.1021/acsomega.6b00484PubMedID: 28261689OAI: oai:DiVA.org:uu-346688DiVA, id: diva2:1191839
Available from: 2018-03-20 Created: 2018-03-20 Last updated: 2018-04-05Bibliographically approved

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Publisher's full textPubMedhttps://pubs.acs.org/doi/10.1021/acsomega.6b00484

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Andersson, Hanna

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