Alshammari, Nadiyah and Platts, James A. ![]() |
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Official URL: http://dx.doi.org/10.1016/j.cplett.2021.139095
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 |
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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: | 07 Nov 2023 00:37 |
URI: | https://orca.cardiff.ac.uk/id/eprint/145104 |
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