Open AccessAssessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins
Author(s) -
Hanna Andersson,
Emma Danelius,
Patrik Jarvoll,
Stephan Niebling,
Ashley J. Hughes,
Sebastian Westenhoff,
Ulrika Brath,
Máté Erdélyi
Publication year - 2017
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.6b00484
Subject(s) - folding (dsp implementation) , nuclear magnetic resonance spectroscopy , circular dichroism , chemistry , nuclear magnetic resonance , molecular dynamics , crystallography , computational chemistry , stereochemistry , physics , electrical engineering , engineering
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 13 C NMR chemical shift melting curve-based technique was not.