Can ionic effects induce α-sheet conformation of Peptides?

Alshammari, Nadiyah and Platts, James A. ORCID: https://orcid.org/0000-0002-1008-6595 2021. Can ionic effects induce α-sheet conformation of Peptides? Chemical Physics Letters 784 , 139095. 10.1016/j.cplett.2021.139095

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Abstract

We report coupled cluster, MP2 and DFT data on the relative energy and geometry of α-sheet and β-strand conformations of model peptides. We show that ionic effects have a strong effect on energy balance through formation of multiple cation-oxygen contacts in the α-sheet form. Such effects are markedly dependent on both sequence and ion: two peptides considered favour α-sheet in the presence of cations, whereas a third, non-polar one favours β-strand in the same conditions.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Publisher:	Elsevier
ISSN:	0009-2614
Date of First Compliant Deposit:	27 October 2021
Date of Acceptance:	28 September 2021
Last Modified:	30 Nov 2024 04:15
URI:	https://orca.cardiff.ac.uk/id/eprint/145104

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