List of works by Claudio Greco

A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases

scientific article published on 29 June 2007

A conserved loop in polynucleotide phosphorylase (PNPase) essential for both RNA and ADP/phosphate binding

scientific article published on 26 September 2013

A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen.

scientific article published on 19 December 2016

Access to a Cu(II)-O-Cu(II) motif: spectroscopic properties, solution structure, and reactivity.

scientific article published on 17 October 2013

BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study.

scientific article published on 5 July 2012

CO Disrupts the Reduced H-Cluster of FeFe Hydrogenase. A Combined DFT and Protein Film Voltammetry Study

scientific article published on 27 January 2011

Calix[4]arene‐Based Sensitizers for Host‐Guest Supramolecular Dyads for Solar Energy Conversion in Photoelectrochemical Cells.

scientific article published in 2022

Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

scientific article published on 01 February 2014

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

scientific article published in May 2009

Does the environment around the H-cluster allow coordination of the pendant amine to the catalytic iron center in [FeFe] hydrogenases? Answers from theory

scientific article

Electrocatalytic dihydrogen evolution mechanism of [Fe2(CO)4(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)3S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation

scientific article published on 01 July 2010

Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene

First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO<sub>2</sub> to/from the C-Cluster

scientific article published on 15 December 2020

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

scientific article

Genetic analysis of polynucleotide phosphorylase structure and functions

article

H2 Activation in [FeFe]-Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry

scientific article published on 02 January 2019

H2 binding and splitting on a new-generation [FeFe]-hydrogenase model featuring a redox-active decamethylferrocenyl phosphine ligand: a theoretical investigation.

scientific article published in February 2013

Identification and in silico analysis of a new group of double-histone fold-containing proteins

scientific article published on 25 October 2005

Influence of key amino acid mutation on the active site structure and on folding in acetyl-CoA synthase: a theoretical perspective

scientific article published in 2015

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site

scientific article published on 01 January 2007

Interaction of the H-Cluster of FeFe Hydrogenase with Halides.

scientific article published on 28 March 2018

Investigations on the role of proton-coupled electron transfer in hydrogen activation by [FeFe]-hydrogenase

scientific article published on 21 October 2014

Isocyanide in biochemistry? A theoretical investigation of the electronic effects and energetics of cyanide ligand protonation in [FeFe]-hydrogenases

scientific article published on 12 January 2011

Lewis acid trapping of an elusive copper-tosylnitrene intermediate using scandium triflate

scientific article

New Fe(I) -Fe(I) complex featuring a rotated conformation related to the [2 Fe](H) subsite of [Fe-Fe] hydrogenase

scientific article

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

scientific article published on 14 November 2011

Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigation

scientific article published on 01 May 2006

Protonation and electrochemical properties of a bisphosphide diiron hexacarbonyl complex bearing amino groups on the phosphide bridge

scientific article published on 01 November 2019

Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds

scientific article published on 01 January 2014

Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligand.

scientific article published in April 2010

Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations

scientific article published on 21 December 2018

Reactivity of the excited states of the H-cluster of FeFe hydrogenases.

scientific article published on 20 September 2016

Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam core.

scientific article published on 31 December 2013

Regulation of hSos1 activity is a system-level property generated by its multi-domain structure.

scientific article published on 6 August 2011

Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigation

scientific article published on 10 June 2008

Structural insights into the active-ready form of [FeFe]-hydrogenase and mechanistic details of its inhibition by carbon monoxide

scientific article published on 04 August 2007

Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System

Targeting Amyloid Aggregation: An Overview of Strategies and Mechanisms

scholarly article by Sofia Giorgetti published in September 2018

Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signatures.

scientific article published on 28 March 2011

Temperature Dependence of the Catalytic Two- versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex

scientific article published on 27 September 2017

The Challenging Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase

scientific article published on 01 January 2018

The large subunit of the regulatory [NiFe]-hydrogenase from <i>Ralstonia eutropha</i> - a minimal hydrogenase?

scientific article published on 27 April 2020

The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

scientific article published on 16 March 2014

Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state.

scientific article published on 21 November 2016

Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site

scientific article published on 21 December 2017

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states

scientific article published on 01 November 2006

Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations

scientific article published in 2022

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