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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03298naa a2200421 4500 | |
| 001 | oai:lup.lub.lu.se:b405cdcd-088d-466d-92b6-a3a6211cbd85 | |
| 003 | SwePub | |
| 008 | 191216s2019 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://lup.lub.lu.se/record/b405cdcd-088d-466d-92b6-a3a6211cbd852 URI |
| 024 | 7 | a https://doi.org/10.3390/inorganics71101352 DOI |
| 040 | a (SwePub)lu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a art2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Rovaletti, Annau University of Milano-Bicocca4 aut |
| 245 | 1 0 | a Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase |
| 264 | c 2019-11-09 | |
| 264 | 1 | b MDPI AG,c 2019 |
| 520 | a The Mo/Cu-dependent CO dehydrogenase from O. carboxidovorans is an enzyme that is able to catalyse CO oxidation to CO2; moreover, it also expresses hydrogenase activity, as it is able to oxidize H2. Here, we have studied the dihydrogen oxidation catalysis by this enzyme using QM/MM calculations. Our results indicate that the equatorial oxo ligand of Mo is the best suited base for catalysis. Moreover, extraction of the first proton from H2 by means of this basic centre leads to the formation of a Mo–OH–CuIH hydride that allows for the stabilization of the copper hydride, otherwise known to be very unstable. In light of our results, two mechanisms for the hydrogenase activity of the enzyme are proposed. The first reactive channel depends on protonation of the sulphur atom of a Cu-bound cysteine residues, which appears to favour the binding and activation of the substrate. The second reactive channel involves a frustrated Lewis pair, formed by the equatorial oxo group bound to Mo and by the copper centre. In this case, no binding of the hydrogen molecule to the Cu center is observed but once H2 enters into the active site, it can be split following a low-energy path. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng |
| 653 | a CO dehydrogenase | |
| 653 | a Density functional theory | |
| 653 | a Dihydrogen | |
| 653 | a Hydrogenase | |
| 653 | a Quantum/classical modeling | |
| 700 | 1 | a Bruschi, Mauriziou University of Milano-Bicocca4 aut |
| 700 | 1 | a Moro, Giorgiou University of Milano-Bicocca4 aut |
| 700 | 1 | a Cosentino, Ugou University of Milano-Bicocca4 aut |
| 700 | 1 | a Greco, Claudiou University of Milano-Bicocca4 aut0 (Swepub:lu)teok-cgc |
| 700 | 1 | a Ryde, Ulfu 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, LTH4 aut0 (Swepub:lu)teok-ury |
| 710 | 2 | a University of Milano-Bicoccab Beräkningskemi4 org |
| 773 | 0 | t Inorganicsd : MDPI AGg 7:11q 7:11x 2304-6740 |
| 856 | 4 | u http://dx.doi.org/10.3390/inorganics7110135x freey FULLTEXT |
| 856 | 4 | u https://www.mdpi.com/2304-6740/7/11/135/pdf |
| 856 | 4 8 | u https://lup.lub.lu.se/record/b405cdcd-088d-466d-92b6-a3a6211cbd85 |
| 856 | 4 8 | u https://doi.org/10.3390/inorganics7110135 |
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