Universität zu Köln

Broehl, Andreas, Albrecht, Benjamin ORCID: 0000-0001-5267-8604, Zhang, Yong, Maginn, Edward ORCID: 0000-0002-6309-1347 and Giernoth, Ralf ORCID: 0000-0003-2282-6586 (2017). Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study. J. Phys. Chem. B, 121 (9). S. 2062 - 2073. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-6106

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Abstract

The influence of three sodium salts, covering a wide range of the Hofmeister series, on the conformation of three proline-based peptide models in aqueous solution is examined using a combination of nuclear magnetic resonance spectroscopy and molecular dynamics simulations. The anions preferentially interact with the cis conformers of the peptide models, which is rationalized by the respective electrostatic potential surfaces. These preferred interactions have a strong impact on the thermodynamics of the cis/trans equilibria, leading to a higher population of the cis conformers. In distinct cases, these equilibria are nearly independent of temperature, showing that the salts are also able to stabilize the conformers over wide temperature ranges.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Broehl, Andreas UNSPECIFIED UNSPECIFIED UNSPECIFIED Albrecht, Benjamin UNSPECIFIED orcid.org/0000-0001-5267-8604 UNSPECIFIED Zhang, Yong UNSPECIFIED UNSPECIFIED UNSPECIFIED Maginn, Edward UNSPECIFIED orcid.org/0000-0002-6309-1347 UNSPECIFIED Giernoth, Ralf UNSPECIFIED orcid.org/0000-0003-2282-6586 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-236700
DOI:	10.1021/acs.jpcb.6b12465
Journal or Publication Title:	J. Phys. Chem. B
Volume:	121
Number:	9
Page Range:	S. 2062 - 2073
Date:	2017
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-6106
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Organic Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CIS-TRANS ISOMERIZATION; MAS NMR-SPECTROSCOPY; INITIAL CONFIGURATIONS; AQUEOUS-SOLUTIONS; IMIDE BOND; DYNAMICS; CONFORMATION; PROTEIN; EQUILIBRIUM; AMIDES Multiple languages Chemistry, Physical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/23670