NMR chemical shielding in cyclosarcosyl

Clayden, Nigel John (2023) NMR chemical shielding in cyclosarcosyl. Chemical Physics Letters, 812. ISSN 0009-2614

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Abstract

NMR chemical shifts have a role to play when determining the structure of proteins by NMR methods through their dependence on the local conformation. NMR chemical shielding calculations are presented demonstrating that with an appropriate electronic model and basis set the CαH inequivalence in cyclosarcosyls can be rationalised. In the case of cyclotrisarcosyl the inequivalence is best understood in terms of a steric effect. While for cyclotetrasarcosyl, although significant distant, non-bonded, effects of a peptide group are seen, the vast majority of the large, greater than 2 ppm, inequivalence is attributable to the local conformation between adjacent sarcosine.

Item Type:	Article
Uncontrolled Keywords:	chemical shielding,cyclic peptide,nmr,physics and astronomy(all),physical and theoretical chemistry ,/dk/atira/pure/subjectarea/asjc/3100
Faculty \ School:	Faculty of Science > School of Chemistry
Related URLs:	http://www.scopus.com/inward/record.url?...
Depositing User:	LivePure Connector
Date Deposited:	15 Dec 2022 04:14
Last Modified:	05 Jan 2023 09:32
URI:	https://ueaeprints.uea.ac.uk/id/eprint/90180
DOI:	10.1016/j.cplett.2022.140258

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