Sfoglia per Autore
Dynamical behavior and conformational selection mechanism of the intrinsically disordered sic1 kinase-inhibitor domain
2020 Sala, D; Cosentino, U; Ranaudo, A; Greco, C; Moro, G
Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase
2019 Rovaletti, A; Bruschi, M; Moro, G; Cosentino, U; Greco, C; Ryde, U
The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase
2019 Rovaletti, A; Bruschi, M; Moro, G; Cosentino, U; Greco, C
Protonation and electrochemical properties of a bisphosphide diiron hexacarbonyl complex bearing amino groups on the phosphide bridge
2019 Shimamura, T; Maeno, Y; Kubo, K; Kume, S; Greco, C; Mizuta, T
Author Correction: The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster (Nature Chemistry, (2014), 6, 4, (336-342), 10.1038/nchem.1892)
2019 Fourmond, V; Greco, C; Sybirna, K; Baffert, C; Wang, P; Ezanno, P; Montefiori, M; Bruschi, M; Meynial-Salles, I; Soucaille, P; Blumberger, J; Bottin, H; De Gioia, L; Leger, C
Role of the carbon defects in the catalytic oxygen reduction by graphite nanoparticles: a spectromagnetic, electrochemical and computational integrated approach
2019 Greco, C; Cosentino, U; Pitea, D; Moro, G; Santangelo, S; Patanè, S; D'Arienzo, M; Fiore, M; Morazzoni, F; Ruffo, R
H2 Activation in [FeFe]-Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry
2019 Arrigoni, F; Bertini, L; Bruschi, M; Greco, C; De Gioia, L; Zampella, G
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
2019 Rovaletti, A; Bruschi, M; Moro, G; Cosentino, U; Ryde, U; Greco, C
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations
2019 Breglia, R; Greco, C; Fantucci, P; De Gioia, L; Bruschi, M
Theory Related to [FeFe]- and [NiFe]-hydrogenases: Stereoelectronic Properties, H-cluster Oxidation, and Mechanisms for Increasing Oxygen Tolerance
2018 Breglia, R; De Gioia, L; Greco, C; Bruschi, M
Targeting amyloid aggregation: An overview of strategies and mechanisms
2018 Giorgetti, S; Greco, C; Tortora, P; Aprile, F
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site
2018 Breglia, R; Greco, C; Fantucci, P; De Gioia, L; Bruschi, M
Interaction of the H-cluster of FeFe hydrogenase with halides
2018 del Barrio, M; Sensi, M; Fradale, L; Bruschi, M; Greco, C; de Gioia, L; Bertini, L; Fourmond, V; Léger, C
Organophosphorous ligands in hydrogenase-inspired iron-based catalysts: A DFT study on the energetics of metal protonation as a function of P-atom substitution
2018 Rovaletti, A; Greco, C
Theoretical and experimental investigation of UV–Vis absorption spectrum in a Eu(3+) based complex for luminescent downshifting applications
2017 Cosentino, U; Greco, C; Pitea, D; Binetti, S; Le Donne, A; Moro, G; Baiardi, A
Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state
2017 Breglia, R; Ruiz Rodriguez, M; Vitriolo, A; Gonzàlez Laredo, R; DE GIOIA, L; Greco, C; Bruschi, M
A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen
2017 Breglia, R; Bruschi, M; Cosentino, U; DE GIOIA, L; Greco, C; Miyake, T; Moro, G
Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene
2017 D'Arienzo, M; Gamba, L; Morazzoni, F; Cosentino, U; Greco, C; Lasagni, M; Pitea, D; Moro, G; Cepek, C; Butera, V; Sicilia, E; Russo, N; Munoz Garcia, A; Pavone, M
Temperature Dependence of the Catalytic Two- versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex
2017 Monte Pérez, I; Kundu, S; Chandra, A; Craigo, K; Chernev, P; Kuhlmann, U; Dau, H; Hildebrandt, P; Greco, C; Van Stappen, C; Lehnert, N; Ray, K
DFT investigation of the CO2 activation at the active site of the Carbon Monoxide Dehydrogenases
2016 Breglia, R; Greco, C; DE GIOIA, L; Bruschi, M
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