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Article

EPR parameters of amino acid radicals in P. eryngii versatile peroxidase and its W164Y variant computed at the QM/MM level.

Physical chemistry chemical physics : PCCP - 21 Mar 2011

Bernini Caterina, Pogni Rebecca, Ruiz-Dueñas Francisco J, Martínez Angel T, Basosi Riccardo, Sinicropi Adalgisa

Abstract excerpt

Quantum mechanics/molecular mechanics (QM/MM) methods, employing density functional theory (DFT), have been used to compute the electron paramagnetic resonance (EPR) parameters of tryptophan and tyrosyl radical intermediates involved in the catalytic cycle of Pleurotus eryngii versatile peroxidase (VP) and its W164Y variant, respectively. These radicals have been previously experimentally detected and...

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PMID: 21301713
DOI: 10.1039/c0cp02151b

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

Source receipt: pubmed, retrieved 5 Sept 2026.

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