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Article

First-principles calculations of protein circular dichroism in the near ultraviolet.

Biochemistry - 31 Aug 2004

Rogers David M, Hirst Jonathan D

Abstract excerpt

Electronic transitions in aromatic side chains are responsible for the characteristics of proteins in the near UV. We present the first systematic study of a large number of proteins focused on the accurate calculation of near-UV circular dichroism (CD) spectra. We report new parameter sets derived from ab initio calculations for benzene, phenol, and indole that describe the valence electronic transitions to the...

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PMID: 15323568
DOI: 10.1021/bi049031n

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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