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Mostrati risultati da 1 a 20 di 81
Titolo Tipologia Data di pubblicazione Autori File
N-Acetylcysteine Antagonizes NGF Activation of TrkA through Disulfide Bridge Interaction, an Effect Which May Contribute to Its Analgesic Activity 01 - Articolo su rivista 2024 Fantucci P.Vertemara J. +
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes 01 - Articolo su rivista 2023 Rovaletti, AnnaDe Gioia, LucaFantucci, PiercarloGreco, ClaudioVertemara, JacopoZampella, GiuseppeArrigoni, FedericaBertini, Luca
Investigations of the electronic-molecular structure of bio-inorganic systems using modern methods of quantum chemistry 01 - Articolo su rivista 2022 Arrigoni F.Rovaletti A.Bertini L.Breglia R.De Gioia L.Greco C.Vertemara J.Zampella G.Fantucci P.
First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2 to/from the C-Cluster 01 - Articolo su rivista 2021 Breglia, RaffaellaArrigoni, FedericaSensi, MatteoGreco, ClaudioFantucci, PiercarloDe Gioia, LucaBruschi, Maurizio
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations 01 - Articolo su rivista 2019 Breglia, RaffaellaGreco, ClaudioFantucci, PiercarloDe Gioia, LucaBruschi, Maurizio
Redox potentials of small inorganic radicals and hexa-aquo complexes of first-row transition metals in water: a dft study based on the grand canonical ensemble 01 - Articolo su rivista 2019 Arrigoni, FBreglia, RDe Gioia, LBruschi, MFantucci, P
On the photochemistry of Fe2(edt)(CO)4(PMe3)2, a [FeFe]-hydrogenase model: A DFT/TDDFT investigation 01 - Articolo su rivista 2018 Bertini, LArrigoni, FVertemara, JFantucci, PBruschi, MZampella, GDe Gioia, L. +
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site 01 - Articolo su rivista 2018 Breglia, RGreco, CFantucci, PDe Gioia, LBruschi, M
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations 01 - Articolo su rivista 2018 Bertini, LBreglia, RLambrughi, MFantucci, PDe Gioia, LBruschi, M +
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: An experimental and theoretical investigation 01 - Articolo su rivista 2017 Breglia, RDe Gioia, LFantucci, PBruschi, M +
Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems 01 - Articolo su rivista 2016 BRUSCHI, MAURIZIOBREGLIA, RAFFAELLAARRIGONI, FEDERICAFANTUCCI, PIERCARLODE GIOIA, LUCA
TDDFT modelling of the CO-photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]-Hydrogenase catalytic site 01 - Articolo su rivista 2014 BERTINI, LUCAGRECO, CLAUDIOFANTUCCI, PIERCARLODE GIOIA, LUCA
In-silico Modeling of [FeFe]-hydrogenase chemistry 02 - Intervento a convegno 2013 BRUSCHI, MAURIZIOGRECO, CLAUDIOBERTINI, LUCAZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLODE GIOIA, LUCA
DFT investigation of the stereoelectronic factors for efficient H binding and cleavage in the active site of [NiFe]-hydrogenases 02 - Intervento a convegno 2013 BRUSCHI, MAURIZIOGRECO, CLAUDIOBERTINI, LUCAZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLODE GIOIA, LUCA
Excited State Properties of Diiron Dithiolate Hydrides: Implications in the Unsensitized Photocatalysis of H2 Evolution 01 - Articolo su rivista 2013 BERTINI, LUCAFANTUCCI, PIERCARLODE GIOIA, LUCAZAMPELLA, GIUSEPPE
Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex 01 - Articolo su rivista 2012 BRUSCHI, MAURIZIOBERTINI, LUCADE GIOIA, LUCAZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLO +
Copper coordination to the putative cell binding site of angiogenin: a DFT investigation 01 - Articolo su rivista 2012 BERTINI, LUCABRUSCHI, MAURIZIOZAMPELLA, GIUSEPPETIBERTI, MATTEOBARBIERI, VALENTINAGRECO, CLAUDIOFANTUCCI, PIERCARLODE GIOIA, LUCA +
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective 01 - Articolo su rivista 2011 GRECO, CLAUDIOBRUSCHI, MAURIZIOFANTUCCI, PIERCARLODE GIOIA, LUCA +
On the Photochemistry of the Low-Lying Excited State of Fe2(CO)6S2. A DFT and QTAIM Investigation 01 - Articolo su rivista 2011 BERTINI, LUCADE GIOIA, LUCAFANTUCCI, PIERCARLO
DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin 01 - Articolo su rivista 2011 BERTINI, LUCAFANTUCCI, PIERCARLODE GIOIA, LUCAZAMPELLA, GIUSEPPE +
Mostrati risultati da 1 a 20 di 81
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