An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins.

David M Rogers, Hainam Do, Jonathan D Hirst

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Article in The journal of physical chemistry. B, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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3 · Its place in the literature

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1 citing paper in PubMed.

KCD: A prediction web server of knowledge-based circular dichroism.Protein science : a publication of the Protein Society · 2024
Article

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5 · Who and what money

Authors and funding

3 authors.

David M RogersSchool of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.ORCID 0000-0003-2167-113X

Hainam DoDepartment of Chemical and Environmental Engineering and Key Laboratory of Carbonaceous Waste Processing and Process Intensification Research of Zhejiang Province, University of Nottingham Ningbo China, Ningbo 315100, China.ORCID 0000-0003-4239-6157

Jonathan D HirstSchool of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.ORCID 0000-0002-2726-0983

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to obtain interamide couplings) in a β-strand conformation of a diamide. This yields substantially improved calculated far-ultraviolet (far-UV) electronic circular dichroism (CD) spectra for β-sheet conformations. The interamide couplings from the diabatization procedure for 13 secondary structural elements (13 diamide structures) are applied to compute the CD spectra for seven example proteins: myoglobin (α helix), jacalin (β strand), concanavalin A (β type I), elastase (β type II), papain (α + β), 3

Indexed as

Circular DichroismConcanavalin AElectronsMyoglobinPancreatic ElastasePapainPeptidesProteinsProtein Structure, SecondaryConcanavalin AMyoglobinPancreatic ElastasePapainPeptidespolyprolineProteins

Identifiers

PMID39034688

DOI10.1021/acs.jpcb.4c02582

PMCPMC11301672

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