Search: onr:"swepub:oai:lup.lub.lu.se:36ea466e-f6f9-40ed-934d-2d846d5583dc" >
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
-
- Rovaletti, Anna (author)
- University of Milano-Bicocca
-
- Bruschi, Maurizio (author)
- University of Milano-Bicocca
-
- Moro, Giorgio (author)
- University of Milano-Bicocca
-
show more...
-
- Cosentino, Ugo (author)
- University of Milano-Bicocca
-
- Ryde, Ulf (author)
- 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
-
- Greco, Claudio (author)
- University of Milano-Bicocca
-
show less...
-
(creator_code:org_t)
- Elsevier BV, 2019
- 2019
- English 5 s.
-
In: Journal of Catalysis. - : Elsevier BV. - 0021-9517. ; , s. 201-205
- Related links:
-
https://portal.resea... (primary) (free)
-
show more...
-
http://dx.doi.org/10...
-
https://lup.lub.lu.s...
-
https://lup.lub.lu.s...
-
https://doi.org/10.1...
-
show less...
Abstract
Subject headings
Close
- 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.
Subject headings
- 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)
Keyword
- Carbon monoxide
- CO-dehydrogenase
- Copper
- DFT
- Molybdenum
- Thiocarbonate intermediate
Publication and Content Type
- art (subject category)
- ref (subject category)
Find in a library
To the university's database