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Mostrati risultati da 21 a 40 di 81
Titolo Tipologia Data di pubblicazione Autori File
DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin 01 - Articolo su rivista 2011 BERTINI, LUCAFANTUCCI, PIERCARLODE GIOIA, LUCAZAMPELLA, GIUSEPPE +
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation 01 - Articolo su rivista 2011 GRECO, CLAUDIOBRUSCHI, MAURIZIOFANTUCCI, PIERCARLODE GIOIA, LUCA +
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases 01 - Articolo su rivista 2011 GRECO, CLAUDIOBRUSCHI, MAURIZIOFANTUCCI, PIERCARLODE GIOIA, LUCA +
An acidic loop and cognate phosphorylation sites define a molecular switch that modulates ubiquitin charging activity in cdc34-like enzymes 01 - Articolo su rivista 2011 TRIPODI, FARIDAFANTUCCI, PIERCARLOALBERGHINA, LILIAVANONI, MARCO ERCOLEDE GIOIA, LUCACOCCETTI, PAOLA +
Functionally relevant interplay between the Fe4S4 cluster and CN- ligands in the active site of [FeFe]-Hydrogenases 01 - Articolo su rivista 2010 BRUSCHI, MAURIZIOGRECO, CLAUDIOBERTINI, LUCAFANTUCCI, PIERCARLODE GIOIA, LUCA +
CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study 01 - Articolo su rivista 2010 BERTINI, LUCAGRECO, CLAUDIOBRUSCHI, MAURIZIOFANTUCCI, PIERCARLODE GIOIA, LUCA
DFT characterization of the reaction pathways for terminal- to mu-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site 01 - Articolo su rivista 2010 ZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLODE GIOIA, LUCA
Molecular dynamics investigation of cyclic natriuretic peptides: Dynamic properties reflect peptide activity 01 - Articolo su rivista 2010 RUSSO, LAURACIPOLLA, LAURA FRANCESCAFANTUCCI, PIERCARLODE GIOIA, LUCA +
Electrocatalytic dihydrogen evolution mechanism of [Fe-2(CO)(4)(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)(3)S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation 01 - Articolo su rivista 2010 Greco, CFantucci, PDe Gioia, LSuarez-Bertoa, RBruschi, M +
Hydrogenases: Theoretical Investigations Toward Bioinspired H2 Production and Activation 03 - Contributo in libro 2009 BRUSCHI, MAURIZIOZAMPELLA, GIUSEPPEGRECO, CLAUDIOBERTINI, LUCAFANTUCCI, PIERCARLODE GIOIA, LUCA
Influence of the [2Fe]H subcluster environment on the properties of key intermediates in the catalytic cycle of [FeFe] hydrogenases: Hints for the rational design of synthetic catalysts 01 - Articolo su rivista 2009 BRUSCHI, MAURIZIOGRECO, CLAUDIOFANTUCCI, PIERCARLODE GIOIA, LUCA +
Dynamic Properties of a Psychrophilic alpha-Amylase in Comparison with a Mesophilic Homologue 01 - Articolo su rivista 2009 PASI, MARCOFANTUCCI, PIERCARLODE GIOIA, LUCAPAPALEO, ELENA +
DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe2(S2C3H6)(CO)6: A Simple Functional Model of the [FeFe] Hydrogenase Active Site 01 - Articolo su rivista 2009 BERTINI, LUCAGRECO, CLAUDIODE GIOIA, LUCAFANTUCCI, PIERCARLO
Unveiling How Stereoelectronic Factors Affect Kinetics and Thermodynamics of Protonation Regiochemistry in [FeFe] Hydrogenase Synthetic Models: A DFT Investigation 01 - Articolo su rivista 2009 ZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLODE GIOIA, LUCA
Relation between coordination geometry and stereoelectronic properties in DFT models of the CO-inhibited [FeFe]-hydrogenase cofactor 01 - Articolo su rivista 2009 GRECO, CLAUDIOBRUSCHI, MAURIZIOFANTUCCI, PIERCARLODE GIOIA, LUCA
Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin case 01 - Articolo su rivista 2009 PAPALEO, ELENAFANTUCCI, PIERCARLOGRANDORI, RITADE GIOIA, LUCA +
A DFT study of EPR parameters in Cu(II) complexes of the octarepeat region of the prion protein 01 - Articolo su rivista 2008 BRUSCHI, MAURIZIODE GIOIA, LUCAFANTUCCI, PIERCARLO +
Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigation 01 - Articolo su rivista 2008 BRUSCHI, MAURIZIOGRECO, CLAUDIOFANTUCCI, PIERCARLODE GIOIA, LUCA
Structure and energetics of Fe-2(CO)(8) singlet and triplet electronic states 01 - Articolo su rivista 2007 BERTINI, LUCABRUSCHI, MAURIZIODE GIOIA, LUCAFANTUCCI, PIERCARLO
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide 01 - Articolo su rivista 2007 GRECO, CLAUDIOBRUSCHI, MAURIZIOFANTUCCI, PIERCARLODE GIOIA, LUCA +
Mostrati risultati da 21 a 40 di 81
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