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List of works by Luca De Gioia

A 175 million year history of T cell regulatory molecules reveals widespread selection, with adaptive evolution of disease alleles.

scientific article published on 23 May 2013

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

scientific article published on 29 June 2007

A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model

scientific article published on 01 January 2015

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

article

Adaptation of the endemic coronaviruses HCoV-OC43 and HCoV-229E to the human host

scientific article published on 24 June 2021

An evolutionary analysis of antigen processing and presentation across different timescales reveals pervasive selection

scientific article

Bromoperoxidase activity of amavadin dissected: a DFT investigation

scientific article published on 14 November 2013

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

scientific article published on 27 January 2011

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

Compaction properties of an intrinsically disordered protein: Sic1 and its kinase-inhibitor domain

scientific article published in May 2011

Computational approaches to shed light on molecular mechanisms in biological processes

scientific article

Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling

scientific article published on 01 November 2018

DFT Investigation of H2 activation by [M(NHPnPr3)('S3')] (M = Ni, Pd). Insight into key factors relevant to the design of hydrogenase functional models

scientific article published on 01 September 2005

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

scientific article published on 31 May 2011

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

Design, Synthesis, and Preliminary Biological Evaluation of GlcNAc-6P Analogues for the Modulation of Phosphoacetylglucosamine Mutase 1 (AGM1/PGM3)

Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway.

scientific article published in January 2005

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

Evolutionary Analysis Provides Insight Into the Origin and Adaptation of HCV.

scientific article

Evolutionary analysis identifies an MX2 haplotype associated with natural resistance to HIV-1 infection.

scientific article published on 14 June 2014

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

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

Homology‐based classification of accessory proteins in coronavirus genomes uncovers extremely dynamic evolution of gene content

scientific article published in 2022

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

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

Mechanistic Insight into Electrocatalytic H2 Production by [Fe2(CN){μ-CN(Me)2}(μ-CO)(CO)(Cp)2]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models.

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

On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling

scientific article published on 14 October 2020

Positive Selection Drives Evolution at the Host-Filovirus Interaction Surface

scientific article published on 10 August 2016

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

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

scientific article published on 01 January 2014

RIG-I-like receptors evolved adaptively in mammals, with parallel evolution at LGP2 and RIG-I.

scientific article published on 7 November 2013

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

Silicon-Heteroaromatic [FeFe] hydrogenase model complexes: insight into protonation, electrochemical properties, and molecular structures

scientific article published on 17 February 2015

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

scientific article published on 23 May 2012

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

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

scientific article published on 08 November 2007

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

scientific article published on 28 March 2011

The cold-active lipase ofPseudomonas fragi

scientific article published on 01 July 2002

The heptad repeat region is a major selection target in MERS-CoV and related coronaviruses.

scientific article

The mammalian complement system as an epitome of host-pathogen genetic conflicts.

scientific article published on 2 February 2016

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

scientific article published on 16 March 2014

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

scientific article published on 01 November 2006

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