M. Bruschi

发表

DNA-binding protects p53 from interactions with cofactors involved in transcription-independent functions

Kresten Lindorff-Larsen, Ruth Nussinov, Francesco Luigi Gervasio, 2016, Nucleic acids research.

Computational approaches to shed light on molecular mechanisms in biological processes

E. Papaleo, G. Moro, A. Pandini, 2007, Theoretical chemistry accounts.

DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases

M. Bruschi, Giuseppe Zampella, P. Fantucci, 2005 .

A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions

S. Quici, M. Bruschi, G. Zerbi, 2004 .

Tailoring transition metal complexes for non linear optics applications: A theoretical investigation of the electronic structure of M(CO)xClyL complexes (M = Cr, W, Re, Ru, Os, Rh, Ir; L = Pyz, PyzBF3, BPE, BPEBF3)

M. Bruschi, M. Pizzotti, P. Fantucci, 2003 .

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

Xin Yang, Luca De Gioia, Lai‐Sheng Wang, 2005, Nature.

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

C. Le Roy, L. De Gioia, M. Bruschi, 2014, Inorganic chemistry.

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

U. Ryde, L. De Gioia, M. Bruschi, 2010, Journal of the American Chemical Society.

Hydrogenases: Theoretical Investigations Toward Bioinspired H2 Production and Activation

M. Bruschi, Giuseppe Zampella, P. Fantucci, 2009 .

Density functional theory investigation of the active site of Fe-hydrogenases. systematic study of the effects of redox state and ligands hardness on structural and electronic properties of complexes related to the [2Fe](H) subcluster.

L. De Gioia, M. Bruschi, P. Fantucci, 2004, Inorganic chemistry.

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

G. Moro, M. Bruschi, U. Cosentino, 2019, Front. Chem..

Gas-phase reaction of phenol with NO3.

J. Hjorth, M. Bruschi, S. Meinardi, 2001, Environmental science & technology.

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

M. Bruschi, F. Pfaff, K. Ray, 2014, Journal of the American Chemical Society.

Electron delocalization in linearly π-conjugated compounds; a new approach of analysis

M. Bruschi, 2006 .

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

M. Bruschi, M. Orlandi, L. Zoia, 2006 .

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

U. Ryde, L. De Gioia, M. Bruschi, 2011, Chemistry.

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.

U. Ryde, L. De Gioia, M. Bruschi, 2009, Angewandte Chemie.

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

G. Moro, M. Bruschi, Antonella Ciancetta, 2015, Chemical communications.

Metal(loid)s role in the pathogenesis of amyotrophic lateral sclerosis: Environmental, epidemiological, and genetic data.

M. Vinceti, T. Filippini, C. Urani, 2020, Environmental research.

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

Scott R. Wilson, L. De Gioia, M. Bruschi, 2008, Journal of the American Chemical Society.

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

G. Moro, M. Bruschi, C. Léger, 2013, JBIC Journal of Biological Inorganic Chemistry.

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

L. De Gioia, M. Bruschi, P. Fantucci, 2008, Inorganic chemistry.

Nucleolin, a Novel Partner for the Myb Transcription Factor Family That Regulates Their Activity*

M. Bruschi, P. Proost, J. Van Damme, 2000, The Journal of Biological Chemistry.

Synthesis, electronic characterisation and significant second-order non-linear optical responses of meso-tetraphenylporphyrins and their ZnII complexes carrying a push or pull group in the β pyrrolic position

S. Quici, P. Mussini, M. Bruschi, 2005 .

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

M. Bruschi, M. Manassero, R. Della Pergola, 2011, Dalton transactions.

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

L. De Gioia, M. Bruschi, R. Mitrić, 2012, The journal of physical chemistry. B.

A new multivalent cluster: synthesis, electrochemistry, solid state structure and computational studies on the iron–nickel mixed-metal nitride anions [Fe6Ni6N2(CO)24]n– (n = 2–4)

M. Bruschi, F. Laschi, L. Garlaschelli, 2005 .

Reaction products and mechanism of the regioselective oxidation of N-phenylmorpholine by ozone

M. Bruschi, R. Suarez-Bertoa, B. Rindone, 2012 .

Density functional theory investigation of the active site of [Fe]-hydrogenases: effects of redox state and ligand characteristics on structural, electronic, and reactivity properties of complexes related to the [2Fe]H subcluster.

L. De Gioia, M. Bruschi, P. Fantucci, 2003, Inorganic chemistry.

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

C. Le Roy, L. De Gioia, M. Bruschi, 2018, Inorganic chemistry.

Influence of a Large σ‐Donor Ligand on Structural and Catalytic Properties of Di‐Iron Compounds Related to the Active Site of Fe‐Hydrogenase – A DFT Investigation

M. Bruschi, P. Fantucci, L. Gioia, 2007 .

Online Quantification of Criegee Intermediates of α-Pinene Ozonolysis by Stabilization with Spin Traps and Proton-Transfer Reaction Mass Spectrometry Detection.

Andrew J. Wedlake, M. Bruschi, M. Kalberer, 2017, Journal of the American Chemical Society.

Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase

G. Moro, U. Ryde, M. Bruschi, 2019, Inorganics.

Asymmetric Biomimetic Oxidations of Phenols: The Mechanism of the Diastereo- and Enantioselective Synthesis of Thomasidioic Acid

M. Bruschi, M. Orlandi, L. Zoia, 2008, Molecules.

Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example

M. Bruschi, Giuseppe Zampella, P. Fantucci, 2006 .

Structural homology of cytochromes c.

I. Campbell, R. J. Williams, G. Moore, 1978, European journal of biochemistry.

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

L. De Gioia, M. Bruschi, C. Léger, 2014, Nature chemistry.

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

Ulf Ryde, Piercarlo Fantucci, Claudio Greco, 2007, Inorganic chemistry.

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

U. Ryde, L. De Gioia, M. Bruschi, 2011, Inorganic chemistry.

Relation between coordination geometry and stereoelectronic properties in DFT models of the CO-inhibited [FeFe]-hydrogenase cofactor

M. Bruschi, P. Fantucci, L. Gioia, 2009 .

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.

L. De Gioia, M. Bruschi, Giuseppe Zampella, 2005, Chemistry.

A DFT study of EPR parameters in Cu(II) complexes of the octarepeat region of the prion protein.

L. De Gioia, M. Bruschi, R. Mitrić, 2008, Physical chemistry chemical physics : PCCP.

Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation.

A. Magrì, L. De Gioia, M. Bruschi, 2017, Dalton transactions.

The 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.

M. Bruschi, F. Arrigoni, P. Fantucci, 2019, The journal of physical chemistry. A.

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

C. Radauer, K. Hoffmann‐Sommergruber, M. Bublin, 2018, Allergy.

Electron-Transfer Mechanisms in Multihaem Cytochromes

R. J. Williams, G. Moore, M. Bruschi, 1978 .

A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site

U. Ryde, M. Bruschi, Giuseppe Zampella, 2008 .

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

G. Moro, L. De Gioia, M. Bruschi, 2014, Methods in molecular biology.

Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations.

M. Lambrughi, L. De Gioia, M. Bruschi, 2018, Inorganic chemistry.

Theoretical study of hydration of cyanamide and carbodiimide

M. Bruschi, Giuseppe Zampella, P. Fantucci, 2003 .

Nitration of pollen aeroallergens by nitrate ion in conditions simulating the liquid water phase of atmospheric particles.

M. Bruschi, M. Perrone, S. Citterio, 2016, The Science of the total environment.

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

J. W. Peters, P. King, M. Bruschi, 2014, Journal of the American Chemical Society.

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

L. De Gioia, M. Bruschi, F. Arrigoni, 2019, Chemistry.

Mechanistic and physiological implications of the interplay among iron-sulfur clusters in [FeFe]-hydrogenases. A QM/MM perspective.

U. Ryde, L. De Gioia, M. Bruschi, 2011, Journal of the American Chemical Society.

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

L. De Gioia, M. Bruschi, C. Léger, 2018, Journal of the American Chemical Society.

Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings

U. Ryde, W. Lubitz, M. Bruschi, 2011 .

Photoinhibition of FeFe Hydrogenase

M. Bruschi, C. Léger, P. Soucaille, 2017 .

Copper coordination to the putative cell binding site of angiogenin: a DFT investigation

M. Bruschi, D. La Mendola, M. Tiberti, 2012, Theoretical Chemistry Accounts.

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

L. De Gioia, M. Bruschi, P. Fantucci, 2018, Physical chemistry chemical physics : PCCP.

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

M. Bruschi, C. Léger, P. Bertrand, 2014 .

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

C. Urani, M. Bruschi, L. Gribaldo, 2015, BioMed research international.

Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase/acetyl-CoA synthase.

L. De Gioia, M. Bruschi, Po-hung Wang, 2013, Journal of the American Chemical Society.

Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems

M. Bruschi, F. Arrigoni, P. Fantucci, 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.

U. Ryde, L. De Gioia, M. Bruschi, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

G. Forloni, F. Tagliavini, L. De Gioia, 1999, The Biochemical journal.

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

L. De Gioia, M. Bruschi, P. Fantucci, 2018, Inorganic chemistry.

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

U. Ryde, L. De Gioia, M. Bruschi, 2007, Inorganic chemistry.

Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; a DFT investigation

M. Bruschi, G. Filippi, Sabrina Sicolo, 2014 .

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.

L. De Gioia, M. Bruschi, R. Suarez-Bertoa, 2010, Dalton transactions.

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

H. Lüthi, M. Bruschi, M. Giuffreda, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

H. Lüthi, M. Bruschi, M. Giuffreda, 2004, Chemistry.

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

M. Bruschi, M. Reiher, M. Stein, 2004, JBIC Journal of Biological Inorganic Chemistry.

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

L. De Gioia, M. Bruschi, M. Tiberti, 2014, Journal of the American Chemical Society.

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

R. González-Laredo, L. De Gioia, M. Bruschi, 2016, JBIC Journal of Biological Inorganic Chemistry.

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

L. De Gioia, M. Bruschi, Giuseppe Zampella, 2007, Inorganic chemistry.

CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study

M. Bruschi, P. Fantucci, L. Gioia, 2010 .

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

L. De Gioia, M. Bruschi, Giuseppe Zampella, 2005, Journal of the American Chemical Society.

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

G. Moro, L. De Gioia, M. Bruschi, 2016, Protein engineering, design & selection : PEDS.

First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2 to/from the C-Cluster

L. De Gioia, M. Bruschi, F. Arrigoni, 2020, Inorganic chemistry.

Electronic Characterisation and Significant Second‐Order NLO Response of 10,20‐Diphenylporphyrins and Their ZnII Complexes Substituted in the meso Position with π‐Delocalised Linkers Carrying Push or Pull Groups

S. Quici, P. Mussini, M. Bruschi, 2006 .

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

P. Limacher, H. Lüthi, J. Hutter, 2009, Journal of chemical theory and computation.

A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo Cu CO-dehydrogenases

G. Moro, U. Ryde, M. Bruschi, 2019, Journal of Catalysis.

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

L. De Gioia, M. Bruschi, P. Fantucci, 2002, Inorganic chemistry.

On the photochemistry of Fe2(edt)(CO)4(PMe3)2, a [FeFe]-hydrogenase model: A DFT/TDDFT investigation

M. Bruschi, J. Vertemara, F. Arrigoni, 2018 .

Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network

Giuseppina C. Gini, Emilio Benfenati, Marco Lorenzini, 1999, J. Chem. Inf. Comput. Sci..

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

M. Bruschi, C. Léger, P. Bertrand, 2014 .

Detection and identification of Criegee intermediates from the ozonolysis of biogenic and anthropogenic VOCs: comparison between experimental measurements and theoretical calculations

A. Archibald, M. Bruschi, M. Kalberer, 2017, Faraday discussions.

The catalytic mechanism of fungal lytic polysaccharide monooxygenases investigated by first principles calculations

M. Bruschi, C. Bortolotti, P. Fantucci, 2018 .

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

L. De Gioia, M. Bruschi, M. Tiberti, 2014, Journal of the American Chemical Society.

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

J. Hjorth, M. Bruschi, E. Bolzacchini, 2006 .

Tetrameric Silver(I) Complex with Bridging N-Heterocyclic Carbene Ligands: [(iPrIm)Ag(NO3)]4

M. Bruschi, V. Colombo, A. Sironi, 2014 .

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

J. W. Peters, P. King, M. Bruschi, 2014, Journal of the American Chemical Society.

A cellular neural network for peak finding in high-energy physics

C. Baldanza, F. Bisi, M. Zuffa, 2000, Proceedings of the 2000 6th IEEE International Workshop on Cellular Neural Networks and their Applications (CNNA 2000) (Cat. No.00TH8509).