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A thiocarbonate sin...
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
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- Rovaletti, Anna (författare)
- University of Milano-Bicocca
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- Bruschi, Maurizio (författare)
- University of Milano-Bicocca
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- Moro, Giorgio (författare)
- University of Milano-Bicocca
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- Cosentino, Ugo (författare)
- University of Milano-Bicocca
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- Ryde, Ulf (författare)
- Lund 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
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- Greco, Claudio (författare)
- University of Milano-Bicocca
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(creator_code:org_t)
- Elsevier BV, 2019
- 2019
- Engelska 5 s.
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Ingår i: Journal of Catalysis. - : Elsevier BV. - 0021-9517. ; , s. 201-205
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http://dx.doi.org/10...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Industriell bioteknik -- Biokatalys och enzymteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Industrial Biotechnology -- Biocatalysis and Enzyme Technology (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Carbon monoxide
- CO-dehydrogenase
- Copper
- DFT
- Molybdenum
- Thiocarbonate intermediate
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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