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1

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

Maurizio Bruschi, Giuseppe Zampella, Piercarlo Fantucci, Luca De Gioia

Journal:

Coordination Chemistry Reviews

Year:

2005

Language:

english

File:

PDF, 960 KB

english, 2005

2

Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin case

Elena Papaleo, Paolo Mereghetti, Piercarlo Fantucci, Rita Grandori, Luca De Gioia

Journal:

Journal of Molecular Graphics and Modelling

Year:

2009

Language:

english

File:

PDF, 1016 KB

english, 2009

3

The cold-active lipase of Pseudomonas fragi : Heterologous expression, biochemical characterization and molecular modeling

Claudia Alquati, Luca De Gioia, Gianluca Santarossa, Lilia Alberghina, Piercarlo Fantucci, Marina Lotti

Journal:

Year:

2002

Language:

english

File:

PDF, 371 KB

english, 2002

4

Charge density topological study of bonding in lithium clusters

Carlo Gatti, Piercarlo Fantucci, Gianfranco Pacchioni

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 1.45 MB

english, 1987

5

Quantum chemistry of small clusters of elements of groups Ia, Ib, and IIa: fundamental concepts, predictions, and interpretation of experiments

Bonacic-Koutecky, Vlasta., Fantucci, Piercarlo., Koutecky, Jaroslav.

Journal:

Chemical Reviews

Year:

1991

Language:

english

File:

PDF, 9.75 MB

english, 1991

6

Quantum Mechanical Models of the Resting State of the Vanadium-Dependent Haloperoxidase

Zampella, Giuseppe, Kravitz, Joslyn Yudenfreund, Webster, Charles Edwin, Fantucci, Piercarlo, Hall, Michael B., Carlson, Heather A., Pecoraro, Vincent L., Gioia, Luca De

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 227 KB

english, 2004

7

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

Maurizio Bruschi, Claudio Greco, Markus Kaukonen, Piercarlo Fantucci, Ulf Ryde, Luca De Gioia

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 344 KB

english, 2009

8

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

Maurizio Bruschi, Claudio Greco, Markus Kaukonen, Piercarlo Fantucci, Ulf Ryde, Luca De Gioia

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 344 KB

english, 2009

9

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

Giuseppe Zampella, Maurizio Bruschi, Piercarlo Fantucci, Mathieu Razavet, Christopher J. Pickett, Luca De Gioia

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 515 KB

english, 2005

10

Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases

Dr. Claudio Greco, Dr. Maurizio Bruschi, Prof. Piercarlo Fantucci, Prof. Ulf Ryde, Prof. Luca De Gioia

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 629 KB

english, 2011

11

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.

Dr. Claudio Greco, Dr. Maurizio Bruschi, Prof. Piercarlo Fantucci, Prof. Ulf Ryde, Prof. Luca De Gioia

Journal:

Year:

2011

Language:

english

File:

PDF, 565 KB

english, 2011

12

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

Claudio Greco, Maurizio Bruschi, Piercarlo Fantucci, Luca De Gioia

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 269 KB

english, 2007

13

Pseudopotential SCF and Cl investigation of the electronic structure of PdH, PdC and PdCO

Gianfranco Pacchioni, Jaroslav Koutecký, Piercarlo Fantucci

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 557 KB

english, 1982

14

Spin states and quenching of magnetism in naked and carbonylated nickel clusters

Gianfranco Pacchioni, Piercarlo Fantucci

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 554 KB

english, 1987

15

Potential energy surfaces of low-lying states of the aluminum trimer

Gianfranco Pacchioni, Piercarlo Fantucci, Jaroslav Koutecký

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 516 KB

english, 1987

16

An ab initio configuration interaction investigation of the excited states of the Li4 cluster

Vlasta Bonačič-Koutecký, Piercarlo Fantucci, Jaroslav Koutecký

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 543 KB

english, 1988

17

A random phase approximation study of the absorption spectrum of Na8

Carlo Gatti, Stefanin Polezzo, Piercarlo Fantucci

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 886 KB

english, 1990

18

Computer generation of symmetry-adapted molecular orbitals

Piercarlo Fantucci, Gianfranco Pacchioni, Stefano Polezzo, Jaime Fernandez-Rico

Journal:

Computers & Chemistry

Year:

1981

Language:

english

File:

PDF, 477 KB

english, 1981

19

The electronic structure of small metallic clusters. Part III. AB initio calculations of the interaction of atomic hydrogen with small Lin (n = 3, 4, 5) clusters

Piercarlo Fantucci, Gianfranco Pacchioni, Jaime Fernandez-Rico

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 465 KB

english, 1981

20

The electronic structure of small metallic clusters. Part IV: Ab initio calculations of the potential energy surfaces for the interaction of molecular hydrogen with small Lin (n = 3, 4, 5) clusters

Piercarlo Fantucci, Glanfranco Pacchioni, Renato Ugo, Jaime Fernandez-Rico

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 948 KB

english, 1981

21

The electronic structure of small metallic clusters Part V: A SCF  CI calculation of the interaction of molecular hydrogen with a Li4 cluster

Piercarlo Fantucci, Gianfranco Pacchioni

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 612 KB

english, 1981

22

Theoretical study of the reactivity of (PPh3)2Pt(η2-O2) with acids

Piercarlo Fantucci, Simona Lolli

Journal:

Journal of Molecular Catalysis

Year:

1993

Language:

english

File:

PDF, 604 KB

english, 1993

23

Flexibility and enzymatic cold-adaptation: A comparative molecular dynamics investigation of the elastase family

Elena Papaleo, Laura Riccardi, Chiara Villa, Piercarlo Fantucci, Luca De Gioia

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2006

Language:

english

File:

PDF, 796 KB

english, 2006

24

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

Claudio Greco, Maurizio Bruschi, Piercarlo Fantucci, Luca De Gioia

Journal:

Journal of Organometallic Chemistry

Year:

2009

Language:

english

File:

PDF, 638 KB

english, 2009

25

Ab initio Monte Carlo: application to Li8

Julius Jellinek, Sudha Srinivas, Piercarlo Fantucci

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 248 KB

english, 1998

26

Spectral study of ascorbate oxidase

Luigi Casella, Piercarlo Fantucci, Michele Gullotti, Augusto Marchesini

Journal:

Inorganica Chimica Acta

Year:

1984

Language:

english

File:

PDF, 585 KB

english, 1984

27

Spectral study of ascorbate oxidase

Luigi Casella, Piercarlo Fantucci, Michele Gullotti, Augusto Marchesini

Journal:

Inorganica Chimica Acta

Year:

1983

Language:

english

File:

PDF, 108 KB

english, 1983

28

A critical evaluation of EFISH and THG non-linear optical responses of asymmetrically substituted meso-tetraphenyl porphyrins and their metal complexes

Maddalena Pizzotti, Renato Ugo, Elisabetta Annoni, Silvio Quici, Isabelle Ledoux-Rak, Giuseppe Zerbi, Mirella Del Zoppo, PierCarlo Fantucci, Ivana Invernizzi

Journal:

Inorganica Chimica Acta

Year:

2002

Language:

english

File:

PDF, 242 KB

english, 2002

29

The electronic structure of carbonyl metal clusters : I. An INDO investigation of mono-, di- and trinuclear nickel complexes

Gianfranco Pacchioni, Piercarlo Fantucci, Venanzio Valenti

Journal:

Journal of Organometallic Chemistry

Year:

1982

Language:

english

File:

PDF, 1.39 MB

english, 1982

30

Density Functional Theory investigation of guanosine triphosphate models: Catalytic role of Mg2+ ions in phosphate ester hydrolysis

Elena Franzini, Piercarlo Fantucci, Luca De Gioia

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2003

Language:

english

File:

PDF, 220 KB

english, 2003

31

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)

Maurizio Bruschi, Piercarlo Fantucci, Maddalena Pizzotti, Cristina Rovizzi

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2003

Language:

english

File:

PDF, 431 KB

english, 2003

32

DFT investigation of copper–peptide complexes related to the octarepeat domain of the prion protein

Elena Franzini, Luca De Gioia, Piercarlo Fantucci, Giuseppe Zampella, Vlasta Bonačić-Koutecký

Journal:

Inorganic Chemistry Communications

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

33

Forced unbinding of GPR17 ligands from wild type and R255I mutant receptor models through a computational approach

Chiara Parravicini, Maria P Abbracchio, Piercarlo Fantucci, Graziella Ranghino

Journal:

BMC Structural Biology

Year:

2010

Language:

english

File:

PDF, 4.03 MB

english, 2010

34

Computational and experimental approaches for assessing the interactions between the model calycin β-lactoglobulin and two antibacterial fluoroquinolones

Ivano Eberini, Piercarlo Fantucci, Alessandro Guerini Rocco, Elisabetta Gianazza, Lara Galluccio, Daniela Maggioni, Ilaria Dal Ben, Monica Galliano, Rosalba Mazzitello, Noura Gaiji, Tiziana Beringhell

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2006

Language:

english

File:

PDF, 562 KB

english, 2006

35

Fast generation of broken-symmetry states in a large system including multiple iron–sulfur assemblies: Investigation of QM/MM energies, clusters charges, and spin populations

Claudio Greco, Piercarlo Fantucci, Ulf Ryde, Luca de Gioia

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 315 KB

english, 2011

36

Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis

Piercarlo Fantucci, Stefano Polezzo, Laura Trombetta

Journal:

International Journal of Quantum Chemistry

Year:

1981

Language:

english

File:

PDF, 347 KB

english, 1981

37

Direct minimization of the energy in density functional theory

Piercarlo Fantucci, Stefano Polezzo

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 491 KB

english, 1994

38

Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives

Piercarlo Fantucci, Tiziana Marino, Nino Russo, Anna Maria Villa

Journal:

Journal of Computer-Aided Molecular Design

Year:

1995

Language:

english

File:

PDF, 1.13 MB

english, 1995

39

Conformational behaviour and molecular similarity of some β1-adrenergic ligands

Piercarlo Fantucci, Elena Mattioli, Anna Maria Villa, Luigi Villa

Journal:

Journal of Computer-Aided Molecular Design

Year:

1992

Language:

english

File:

PDF, 1.93 MB

english, 1992

40

Molecular MC SCF calculations by direct minimization

Piercarlo Fantucci, Stefano Polezzo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 198 KB

english, 1977

41

Valence-only model potential calculations on copper hydride molecule

Piercarlo Fantucci, Stefano Polezzo, Gabriele Morosi, Venanzio Valenti

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1985

Language:

english

File:

PDF, 448 KB

english, 1985

42

Direct minimization of the energy functional in the LCAO-MO density matrix formalism

Piercarlo Fantucci, Stefane Polezzo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 359 KB

english, 1977

43

Direct minimization of the energy functional in LCAO-MO density matrix formalism

Piercarlo Fantucci, Stefano Polezzo, Maria Paola Stabilini

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 413 KB

english, 1976

44

A theoretical study of spin states in Ni-S4complexes and models of the [NiFe] hydrogenase active site

Maurizio Bruschi, Luca Gioia, Giuseppe Zampella, Markus Reiher, Piercarlo Fantucci, Matthias Stein

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 401 KB

english, 2004

45

Catechol(amine)s as probes of lactoperoxidase catalytic site structure: spectroscopic and modeling studies

R. P. Ferrari, Silvio Traversa, Luca De Gioia, Piercarlo Fantucci, Gianpaolo Suriano, Elena M. Ghibaudi

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 168 KB

english, 1999

46

Three-dimensional structure of the catalytic domain of the yeast β-(1,3)-glucan transferase Gas1: a molecular modeling investigation

Elena Papaleo, Piercarlo Fantucci, Marina Vai, Luca De Gioia

Journal:

Journal of Molecular Modeling

Year:

2006

Language:

english

File:

PDF, 1009 KB

english, 2006

47

σ−π Contributions in metal-co bond: A theoretical study of RhCO and PdCO

Jaroslav Koutecký, Gianfranco Pacchioni, Piercarlo Fantucci

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 929 KB

english, 1985

48

Molecular dynamics investigation of cyclic natriuretic peptides: Dynamic properties reflect peptide activity

Elena Papaleo, Laura Russo, Nasrin Shaikh, Laura Cipolla, Piercarlo Fantucci, Luca De Gioia

Journal:

Journal of Molecular Graphics and Modelling

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

49

Inhibitor binding studies on ascorbate oxidase

Luigi Casella, Enrico Monzani, Laura Santagostini, Luca de Gioia, Michele Gullotti, Piercarlo Fantucci, Tiziana Beringhelli, Augusto Marchesini

Journal:

Coordination Chemistry Reviews

Year:

1999

Language:

english

File:

PDF, 118 KB

english, 1999

50

An ab initio MO-LCAO investigation of the electronic structure of organic hydroperoxides and platinum(II) hydroperoxo complexes: A contribution to the knowledge of the mechanism of olefin epoxidation

Piercarlo Fantucci, Simona Lolli, Maddalena Pizzotti, Renato Ugo

Journal:

Inorganica Chimica Acta

Year:

1998

Language:

english

File:

PDF, 891 KB

english, 1998

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