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ACS Omega. 2017 Feb 28;2(2):508-516. doi: 10.1021/acsomega.6b00484. Epub 2017 Feb 13.

Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins.

Author information

1
Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
2
Department of Chemistry and Molecular Biology, University of Gothenburg, Kemivägen 10, SE-412 96 Gothenburg, Sweden; The Swedish NMR Centre, Medicinaregatan 5c, SE-413 96 Gothenburg, Sweden.

Abstract

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.

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