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

[Image: see text] 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....

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Detalles Bibliográficos
Autores principales: Andersson, Hanna, Danelius, Emma, Jarvoll, Patrik, Niebling, Stephan, Hughes, Ashley J., Westenhoff, Sebastian, Brath, Ulrika, Erdélyi, Máté
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5331454/
https://www.ncbi.nlm.nih.gov/pubmed/28261689
http://dx.doi.org/10.1021/acsomega.6b00484
Descripción
Sumario:[Image: see text] 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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