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Publication Detail

Title: Parameterization and Analysis of Peptide-Based Catalysts for the Atroposelective Bromination of 3-Arylquinazolin-4(3H)-ones.

Authors: Crawford, Jennifer M; Stone, Elizabeth A; Metrano, Anthony J; Miller, Scott J; Sigman, Matthew S

Published In J Am Chem Soc, (2018 01 24)

Abstract: We report the development of a method to parameterize and predict the performance of structurally flexible β-turn-containing peptide catalysts, using the atroposelective bromination of 3-arylquinazolin-4(3H)-ones as a case study. The multivariate correlations obtained for tetrapeptides of two β-turn types, type I' pre-helical and type II' β-hairpin, indicate that although one conformer may be associated with a more dominant contribution to the observed enantioselectivity, it is possible that multiple conformers contribute to a complex transition state ensemble.

PubMed ID: 29300461 Exiting the NIEHS site

MeSH Terms: Catalysis; Halogenation; Models, Molecular; Peptides/chemistry*; Protein Conformation, beta-Strand; Quinazolinones/chemistry*; Stereoisomerism

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