List of works - Giuseppe Zampella

2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors.

scientific article published on June 2005

A diferrous dithiolate as a model of the elusive H(ox)(inact) state of the [FeFe] hydrogenases: an electrochemical and theoretical dissection of its redox chemistry.

scientific article

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

Bromoperoxidase activity of amavadin dissected: a DFT investigation

scientific article published on 14 November 2013

Chelate control of diiron(I) dithiolates relevant to the [Fe-Fe]- hydrogenase active site

scientific article published on 6 February 2007

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

Crystallographic characterization of a fully rotated, basic diiron dithiolate: model for the H(red) state?

scientific article published on 15 October 2013

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 characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site

scientific article published on 18 October 2010

Diferrous cyanides as models for the Fe-only hydrogenases

scientific article published on 01 August 2005

Diiron dithiolato carbonyls related to the H(ox)CO state of [FeFe]-hydrogenase.

scientific article published on 15 March 2008

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

Electrochemical and theoretical investigations of the role of the appended base on the reduction of protons by [Fe2(CO)4(κ2-PNP(R)(μ-S(CH2)3S] (PNP(R) ={Ph2PCH2}2NR, R=Me, Ph)

scientific article published on 16 July 2012

Electron-Rich, Diiron Bis(monothiolato) Carbonyls: C-S Bond Homolysis in a Mixed Valence Diiron Dithiolate.

scientific article published on 5 April 2018

Geometrical influence on the non-biomimetic heterolytic splitting of H<sub>2</sub> by bio-inspired [FeFe]-hydrogenase complexes: a rare example of <i>inverted</i> frustrated Lewis pair based reactivity

scientific article published in 2022

Glycine- and sarcosine-based models of vanadate-dependent haloperoxidases in sulfoxygenation reactions.

scientific article published in January 2007

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

Insight into the catalytic mechanism of vanadium haloperoxidases. DFT investigation of vanadium cofactor reactivity.

scientific article published in September 2006

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

Isomerization of the hydride complexes [HFe2(SR)2(PR3)(x)(CO)(6-x)]+ (x = 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases

scientific article

Lactate production yield from engineered yeasts is dependent from the host background, the lactate dehydrogenase source and the lactate export.

scientific article

Lewis vs. Brønsted-basicities of diiron dithiolates: spectroscopic detection of the "rotated structure" and remarkable effects of ethane- vs. propanedithiolate

scientific article published on 01 May 2007

Ligand versus metal protonation of an iron hydrogenase active site mimic

scientific article published on 01 January 2007

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

Molecular insight into substrate recognition by human cytosolic sialidase NEU2

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

New reactions of terminal hydrides on a diiron dithiolate.

scientific article published on 8 April 2014

Noncompetitive allosteric inhibitors of the inflammatory chemokine receptors CXCR1 and CXCR2: prevention of reperfusion injury.

scholarly 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

Oxidatively induced reactivity of [Fe2(CO)4(κ2-dppe)(μ-pdt)]: an electrochemical and theoretical study of the structure change and ligand binding processes

scientific article published on 22 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

Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase.

scientific article published in July 2004

Reactivity of peroxo forms of the vanadium haloperoxidase cofactor. A DFT investigation

scientific article published on 01 January 2005

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

Stereochemistry of electrophilic attack at 34e⁻ dimetallic complexes: the case of diiron dithiolato carbonyls + MeS⁺.

scientific article

The importance of stereochemically active lone pairs for influencing Pb(II) and As(III) protein binding

scientific article

The reactions of pyridinyl thioesters with triiron dodecacarbonyl: their novel diiron carbonyl complexes and mechanistic investigations

scientific article published on 03 July 2012

Unsensitized photochemical hydrogen production catalyzed by diiron hydrides.

scientific article published on 27 February 2012

Unveiling how stereoelectronic factors affect kinetics and thermodynamics of protonation regiochemistry in [FeFe] hydrogenase synthetic models: a DFT investigation

scientific article published on 01 August 2009

[FeFe]-hydrogenase models and hydrogen: oxidative addition of dihydrogen and silanes

scientific article published on 01 January 2008

List of works by Giuseppe Zampella

2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors.

A diferrous dithiolate as a model of the elusive H(ox)(inact) state of the [FeFe] hydrogenases: an electrochemical and theoretical dissection of its redox chemistry.

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

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

Bromoperoxidase activity of amavadin dissected: a DFT investigation

Chelate control of diiron(I) dithiolates relevant to the [Fe-Fe]- hydrogenase active site

Computational approaches to shed light on molecular mechanisms in biological processes

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

Crystallographic characterization of a fully rotated, basic diiron dithiolate: model for the H(red) state?

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

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site

Diferrous cyanides as models for the Fe-only hydrogenases

Diiron dithiolato carbonyls related to the H(ox)CO state of [FeFe]-hydrogenase.

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.

Electrochemical and theoretical investigations of the role of the appended base on the reduction of protons by [Fe2(CO)4(κ2-PNP(R)(μ-S(CH2)3S] (PNP(R) ={Ph2PCH2}2NR, R=Me, Ph)

Electron-Rich, Diiron Bis(monothiolato) Carbonyls: C-S Bond Homolysis in a Mixed Valence Diiron Dithiolate.

Geometrical influence on the non-biomimetic heterolytic splitting of H<sub>2</sub> by bio-inspired [FeFe]-hydrogenase complexes: a rare example of <i>inverted</i> frustrated Lewis pair based reactivity

Glycine- and sarcosine-based models of vanadate-dependent haloperoxidases in sulfoxygenation reactions.

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

Insight into the catalytic mechanism of vanadium haloperoxidases. DFT investigation of vanadium cofactor reactivity.

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

Isomerization of the hydride complexes [HFe2(SR)2(PR3)(x)(CO)(6-x)]+ (x = 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases

Lactate production yield from engineered yeasts is dependent from the host background, the lactate dehydrogenase source and the lactate export.

Lewis vs. Brønsted-basicities of diiron dithiolates: spectroscopic detection of the "rotated structure" and remarkable effects of ethane- vs. propanedithiolate

Ligand versus metal protonation of an iron hydrogenase active site mimic

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.

Molecular insight into substrate recognition by human cytosolic sialidase NEU2

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

New reactions of terminal hydrides on a diiron dithiolate.

Noncompetitive allosteric inhibitors of the inflammatory chemokine receptors CXCR1 and CXCR2: prevention of reperfusion injury.

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

Oxidatively induced reactivity of [Fe2(CO)4(κ2-dppe)(μ-pdt)]: an electrochemical and theoretical study of the structure change and ligand binding processes

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

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

Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase.

Reactivity of peroxo forms of the vanadium haloperoxidase cofactor. A DFT investigation

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

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

Stereochemistry of electrophilic attack at 34e⁻ dimetallic complexes: the case of diiron dithiolato carbonyls + MeS⁺.

The importance of stereochemically active lone pairs for influencing Pb(II) and As(III) protein binding

The reactions of pyridinyl thioesters with triiron dodecacarbonyl: their novel diiron carbonyl complexes and mechanistic investigations

Unsensitized photochemical hydrogen production catalyzed by diiron hydrides.

Unveiling how stereoelectronic factors affect kinetics and thermodynamics of protonation regiochemistry in [FeFe] hydrogenase synthetic models: a DFT investigation

[FeFe]-hydrogenase models and hydrogen: oxidative addition of dihydrogen and silanes