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How cations change peptide structure.

Publication ,  Journal Article
Baldauf, C; Pagel, K; Warnke, S; von Helden, G; Koksch, B; Blum, V; Scheffler, M
Published in: Chemistry (Weinheim an der Bergstrasse, Germany)
August 2013

Specific interactions between cations and proteins have a strong impact on peptide and protein structure. Herein, we shed light on the nature of the underlying interactions, especially regarding effects on the polyamide backbone structure. This was done by comparing the conformational ensembles of model peptides in isolation and in the presence of either Li(+) or Na(+) by using state-of-the-art density-functional theory (including van der Waals effects) and gas-phase infrared spectroscopy. These monovalent cations have a drastic effect on the local backbone conformation of turn-forming peptides, by disruption of the hydrogen-bonding networks, thus resulting in severe distortion of the backbone conformations. In fact, Li(+) and Na(+) can even have different conformational effects on the same peptide. We also assess the predictive power of current approximate density functionals for peptide-cation systems and compare to results with those of established protein force fields as well as high-level quantum chemistry calculations (CCSD(T)).

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Published In

Chemistry (Weinheim an der Bergstrasse, Germany)

DOI

EISSN

1521-3765

ISSN

0947-6539

Publication Date

August 2013

Volume

19

Issue

34

Start / End Page

11224 / 11234

Related Subject Headings

  • Spectrophotometry, Infrared
  • Sodium
  • Protein Structure, Tertiary
  • Protein Folding
  • Peptides
  • Models, Molecular
  • Lithium
  • Hydrogen Bonding
  • General Chemistry
  • Cations
 

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Baldauf, C., Pagel, K., Warnke, S., von Helden, G., Koksch, B., Blum, V., & Scheffler, M. (2013). How cations change peptide structure. Chemistry (Weinheim an Der Bergstrasse, Germany), 19(34), 11224–11234. https://doi.org/10.1002/chem.201204554
Baldauf, Carsten, Kevin Pagel, Stephan Warnke, Gert von Helden, Beate Koksch, Volker Blum, and Matthias Scheffler. “How cations change peptide structure.Chemistry (Weinheim an Der Bergstrasse, Germany) 19, no. 34 (August 2013): 11224–34. https://doi.org/10.1002/chem.201204554.
Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, et al. How cations change peptide structure. Chemistry (Weinheim an der Bergstrasse, Germany). 2013 Aug;19(34):11224–34.
Baldauf, Carsten, et al. “How cations change peptide structure.Chemistry (Weinheim an Der Bergstrasse, Germany), vol. 19, no. 34, Aug. 2013, pp. 11224–34. Epmc, doi:10.1002/chem.201204554.
Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, Scheffler M. How cations change peptide structure. Chemistry (Weinheim an der Bergstrasse, Germany). 2013 Aug;19(34):11224–11234.
Journal cover image

Published In

Chemistry (Weinheim an der Bergstrasse, Germany)

DOI

EISSN

1521-3765

ISSN

0947-6539

Publication Date

August 2013

Volume

19

Issue

34

Start / End Page

11224 / 11234

Related Subject Headings

  • Spectrophotometry, Infrared
  • Sodium
  • Protein Structure, Tertiary
  • Protein Folding
  • Peptides
  • Models, Molecular
  • Lithium
  • Hydrogen Bonding
  • General Chemistry
  • Cations