List of works - Maurizio Bruschi

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

scientific article published on 29 June 2007

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems

scientific article published on 01 March 2009

A new FeMo complex as a model of heterobimetallic assemblies in natural systems: Mössbauer and density functional theory investigations.

scientific article published on 20 October 2014

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

article

Asymmetric biomimetic oxidations of phenols using oxazolidines as chiral auxiliaries: the enantioselective synthesis of (+)- and (−)-dehydrodiconiferyl alcohol

Asymmetric biomimetic oxidations of phenols: the mechanism of the diastereo- and enantioselective synthesis of thomasidioic acid

scientific article published on 23 January 2008

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

Computational approaches to shed light on molecular mechanisms in biological processes

scientific article

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 investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe](H) subcluster of Fe-only hydrogenases

scientific article published on 01 March 2002

Disclosure of key stereoelectronic factors for efficient H2 binding and cleavage in the active site of [NiFe]-hydrogenases.

scientific article published on 24 January 2014

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

Distinct Lipid Transfer Proteins display different IgE-binding activities that are affected by fatty acid binding

scientific article published on 16 December 2018

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

Electron delocalization in linearly pi-conjugated systems: a concept for quantitative analysis

scientific article published on 01 November 2004

FeMo Heterobimetallic Dithiolate Complexes: Investigation of Their Electron Transfer Chemistry and Reactivity toward Acids, a Density Functional Theory Rationalization

scientific article published on 18 December 2018

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

Impact of Cadmium on Intracellular Zinc Levels in HepG2 Cells: Quantitative Evaluations and Molecular Effects.

scientific article published on 3 August 2015

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

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

Isolation and characterization of the gene coding for human cytidine deaminase

scientific article (publication date: 22 December 1998)

Molecular determinants of the physicochemical properties of a critical prion protein region comprising residues 106-126.

scientific article published on August 1999

Nitrosyl derivatives of diiron(I) dithiolates mimic the structure and Lewis acidity of the [FeFe]-hydrogenase active site.

scientific article published on 14 August 2008

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

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

scientific article published on 01 January 2014

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

scientific article published on 21 December 2018

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

scientific article published on 05 August 2019

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

scientific article published on 31 December 2013

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

Structural variations, electrochemical properties and computational studies on monomeric and dimeric Fe-Cu carbide clusters, forming copper-based staple arrays

scientific article published on 04 April 2011

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

scientific article published on 08 November 2007

Synthesis of the H-cluster framework of iron-only hydrogenase.

scientific article

Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M(CO)(5)L complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF(3), BPE, BPEBF(3)).

scientific article published in October 2005

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

scientific article published on 28 March 2011

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

scientific article published on 16 March 2014

The regiochemistry of the NO3-promoted gas phase nitration of toluene and phenol with NO2

Through versus cross electron delocalization in polytriacetylene oligomers: a computational analysis

scientific article published on 01 March 2005

trans versus geminal electron delocalization in tetra- and diethynylethenes: a new method of analysis

scientific article published on 01 September 2002

List of works by Maurizio Bruschi

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

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems

A new FeMo complex as a model of heterobimetallic assemblies in natural systems: Mössbauer and density functional theory investigations.

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

Asymmetric biomimetic oxidations of phenols using oxazolidines as chiral auxiliaries: the enantioselective synthesis of (+)- and (−)-dehydrodiconiferyl alcohol

Asymmetric biomimetic oxidations of phenols: the mechanism of the diastereo- and enantioselective synthesis of thomasidioic acid

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

Computational approaches to shed light on molecular mechanisms in biological processes

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 investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe](H) subcluster of Fe-only hydrogenases

Disclosure of key stereoelectronic factors for efficient H2 binding and cleavage in the active site of [NiFe]-hydrogenases.

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.

Distinct Lipid Transfer Proteins display different IgE-binding activities that are affected by fatty acid binding

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

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

Electron delocalization in linearly pi-conjugated systems: a concept for quantitative analysis

FeMo Heterobimetallic Dithiolate Complexes: Investigation of Their Electron Transfer Chemistry and Reactivity toward Acids, a Density Functional Theory Rationalization

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

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

Impact of Cadmium on Intracellular Zinc Levels in HepG2 Cells: Quantitative Evaluations and Molecular Effects.

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

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

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

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

Isolation and characterization of the gene coding for human cytidine deaminase

Molecular determinants of the physicochemical properties of a critical prion protein region comprising residues 106-126.

Nitrosyl derivatives of diiron(I) dithiolates mimic the structure and Lewis acidity of the [FeFe]-hydrogenase active site.

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

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

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

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

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

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

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

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

Structural variations, electrochemical properties and computational studies on monomeric and dimeric Fe-Cu carbide clusters, forming copper-based staple arrays

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

Synthesis of the H-cluster framework of iron-only hydrogenase.

Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M(CO)(5)L complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF(3), BPE, BPEBF(3)).

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

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

The regiochemistry of the NO3-promoted gas phase nitration of toluene and phenol with NO2

Through versus cross electron delocalization in polytriacetylene oligomers: a computational analysis

trans versus geminal electron delocalization in tetra- and diethynylethenes: a new method of analysis