title: Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins.
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-site13C NMR chemical shift melting curve-based technique was not.
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Hanna
authors.initials: H
authors.lastname: Andersson
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Emma
authors.initials: E
authors.lastname: Danelius
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Patrik
authors.initials: P
authors.lastname: Jarvoll
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Stephan
authors.initials: S
authors.lastname: Niebling
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Ashley J
authors.initials: AJ
authors.lastname: Hughes
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Westenhoff
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg , Kemivägen 10, SE-412 96 Gothenburg, Sweden.
authors.forename: Ulrika
authors.initials: U
authors.lastname: Brath
authors.affiliation: 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.
authors.forename: Máté
authors.initials: M
authors.lastname: Erdélyi