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Year | Number of Results |
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The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase.
Front Chem. 2019 Jan 9;6:630. doi: 10.3389/fchem.2018.00630. eCollection 2018.
Front Chem. 2019.
PMID: 30687693
Free PMC article.
Review.
QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters.
Rovaletti A, Greco C, Ryde U.
Rovaletti A, et al.
J Mol Model. 2021 Feb 4;27(3):68. doi: 10.1007/s00894-020-04655-3.
J Mol Model. 2021.
PMID: 33538901
Free PMC article.
Item in Clipboard
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes.
Rovaletti A, De Gioia L, Fantucci P, Greco C, Vertemara J, Zampella G, Arrigoni F, Bertini L.
Rovaletti A, et al.
Int J Mol Sci. 2023 Mar 28;24(7):6368. doi: 10.3390/ijms24076368.
Int J Mol Sci. 2023.
PMID: 37047341
Free PMC article.
Review.
Item in Clipboard
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies.
Rovaletti A, Ryde U, Moro G, Cosentino U, Greco C.
Rovaletti A, et al.
Phys Chem Chem Phys. 2022 Dec 14;24(48):29471-29479. doi: 10.1039/d2cp03996f.
Phys Chem Chem Phys. 2022.
PMID: 36437742
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Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory.
Rovaletti A, Moro G, Cosentino U, Ryde U, Greco C.
Rovaletti A, et al.
Chemphyschem. 2022 Apr 20;23(8):e202200053. doi: 10.1002/cphc.202200053. Epub 2022 Mar 10.
Chemphyschem. 2022.
PMID: 35170169
Free PMC article.
Item in Clipboard
CO Oxidation Mechanism of Silver-Substituted Mo/Cu CO-Dehydrogenase - Analogies and Differences to the Native Enzyme.
Rovaletti A, Moro G, Cosentino U, Ryde U, Greco C.
Rovaletti A, et al.
Chemphyschem. 2024 Apr 17:e202400293. doi: 10.1002/cphc.202400293. Online ahead of print.
Chemphyschem. 2024.
PMID: 38631392
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Activation of the N2 molecule by means of low-valence complexes of calcium and magnesium.
Rovaletti A, De Gioia L, Greco C, Arrigoni F.
Rovaletti A, et al.
Dalton Trans. 2023 Jun 13;52(23):7966-7974. doi: 10.1039/d3dt00945a.
Dalton Trans. 2023.
PMID: 37222478
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