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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....
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2017
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| 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 |
| _version_ | 1782511380555890688 |
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| author | Andersson, Hanna Danelius, Emma Jarvoll, Patrik Niebling, Stephan Hughes, Ashley J. Westenhoff, Sebastian Brath, Ulrika Erdélyi, Máté |
| author_facet | Andersson, Hanna Danelius, Emma Jarvoll, Patrik Niebling, Stephan Hughes, Ashley J. Westenhoff, Sebastian Brath, Ulrika Erdélyi, Máté |
| author_sort | Andersson, Hanna |
| collection | PubMed |
| description | [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. |
| format | Online Article Text |
| id | pubmed-5331454 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2017 |
| publisher | American Chemical Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-53314542017-03-02 Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins Andersson, Hanna Danelius, Emma Jarvoll, Patrik Niebling, Stephan Hughes, Ashley J. Westenhoff, Sebastian Brath, Ulrika Erdélyi, Máté ACS Omega [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. American Chemical Society 2017-02-13 /pmc/articles/PMC5331454/ /pubmed/28261689 http://dx.doi.org/10.1021/acsomega.6b00484 Text en Copyright © 2017 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
| spellingShingle | Andersson, Hanna Danelius, Emma Jarvoll, Patrik Niebling, Stephan Hughes, Ashley J. Westenhoff, Sebastian Brath, Ulrika Erdélyi, Máté Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins |
| title | Assessing the Ability
of Spectroscopic Methods to
Determine the Difference in the Folding Propensities of Highly Similar
β-Hairpins |
| title_full | Assessing the Ability
of Spectroscopic Methods to
Determine the Difference in the Folding Propensities of Highly Similar
β-Hairpins |
| title_fullStr | Assessing the Ability
of Spectroscopic Methods to
Determine the Difference in the Folding Propensities of Highly Similar
β-Hairpins |
| title_full_unstemmed | Assessing the Ability
of Spectroscopic Methods to
Determine the Difference in the Folding Propensities of Highly Similar
β-Hairpins |
| title_short | Assessing the Ability
of Spectroscopic Methods to
Determine the Difference in the Folding Propensities of Highly Similar
β-Hairpins |
| title_sort | assessing the ability
of spectroscopic methods to
determine the difference in the folding propensities of highly similar
β-hairpins |
| url | 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 |
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