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

Journal article
Authors Hanna Andersson
Emma Danelius
Patrik Jarvoll
Stephan Niebling
Ashley J Hughes
Sebastian Westenhoff
Ulrika Brath
Mate Erdelyi
Published in Acs Omega
Volume 2
Issue 2
Pages 508-516
ISSN 2470-1343
Publication year 2017
Published at Swedish NMR Centre at Göteborg University
Department of Chemistry and Molecular Biology
Pages 508-516
Language en
Links doi.org/10.1021/acsomega.6b00484
Keywords aa force-field, secondary structure, circular-dichroism, protein-structure, aqueous-solution, chemical-shifts, peptide models, c-13 nmr, conformations, polypeptides, Chemistry
Subject categories Pharmaceutical chemistry, Medicinal Chemistry, Structural Biology, Physical organic chemistry, Organic Chemistry, Chemical Sciences

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 beta-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 C-13 NMR chemical shift melting curve-based technique was not.

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