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

Hanna Andersson | Zendy; Emma Danelius | Zendy; Patrik Jarvoll | Zendy; Stephan Niebling | Zendy; Ashley J. Hughes | Zendy; Sebastian Westenhoff | Zendy; Ulrika Brath | Zendy; Máté Erdélyi | Zendy

Open Access

Assessing 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) , chemistry , significant difference , biophysics , computational biology , biology , mathematics , statistics , 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.

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