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  • Rovaletti, AnnaUniversity of Milano-Bicocca (author)

A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases

  • Article/chapterEnglish2019

Publisher, publication year, extent ...

  • Elsevier BV,2019
  • 5 s.
  • electronicrdacarrier

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  • LIBRIS-ID:oai:lup.lub.lu.se:36ea466e-f6f9-40ed-934d-2d846d5583dc
  • https://lup.lub.lu.se/record/36ea466e-f6f9-40ed-934d-2d846d5583dcURI
  • https://doi.org/10.1016/j.jcat.2019.02.032DOI

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  • Language:English
  • Summary in:English

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  • Subject category:art swepub-publicationtype
  • Subject category:ref swepub-contenttype

Notes

  • We present a theoretical investigation providing key insights on a long-standing controversial issue that dominated the debate on carbon monoxide oxidation by Mo–Cu CO-dehydrogenases. Previous investigations gravitate around the possible occurrence of a thiocarbonate intermediate, that was repeatedly reported to behave as a thermodynamic sink on the catalytic energy landscape. By using a hierarchy of quantum mechanical and hybrid quantum/classical models of the enzyme, we show that no such energy sink is present on the catalytic energy profile. Consequent perspectives for the definition of a novel mechanistic proposal for the enzyme-catalyzed CO-oxidation are discussed in light of the recent literature.

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Added entries (persons, corporate bodies, meetings, titles ...)

  • Bruschi, MaurizioUniversity of Milano-Bicocca (author)
  • Moro, GiorgioUniversity of Milano-Bicocca (author)
  • Cosentino, UgoUniversity of Milano-Bicocca (author)
  • Ryde, UlfLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-ury (author)
  • Greco, ClaudioUniversity of Milano-Bicocca(Swepub:lu)teok-cgc (author)
  • University of Milano-BicoccaBeräkningskemi (creator_code:org_t)

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  • In:Journal of Catalysis: Elsevier BV, s. 201-2050021-9517

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