Works by De Gioia, Luca
Results: 78
Computational Analysis of the Kinetic Requirements for Coupled Reaction Systems.
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- Molecules, 2025, v. 30, n. 4, p. 911, doi. 10.3390/molecules30040911
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- Article
Normal vs. Inverted Ordering of Reduction Potentials in [FeFe]‐Hydrogenases Biomimetics: Effect of the Dithiolate Bulk.
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- Chemistry - A European Journal, 2023, v. 29, n. 38, p. 1, doi. 10.1002/chem.202300569
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- Article
A De Novo‐Designed Type 3 Copper Protein Tunes Catechol Substrate Recognition and Reactivity.
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- Angewandte Chemie, 2023, v. 135, n. 1, p. 1, doi. 10.1002/ange.202211552
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- Article
Inhibition of the Hexosamine Biosynthetic Pathway by targeting PGM3 causes breast cancer growth arrest and apoptosis.
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- Cell Death & Disease, 2018, v. 9, n. 3, p. 1, doi. 10.1038/s41419-018-0405-4
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- Article
Validation of protein models by a neural network approach.
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- BMC Bioinformatics, 2008, v. 9, p. 1, doi. 10.1186/1471-2105-9-66
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- Article
-In silico functional characterization of a double histone fold domain from the Heliothis zea virus I.
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- BMC Bioinformatics, 2005, v. 6, p. 1, doi. 10.1186/1471-2105-6-S4-S15
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- Article
Rational Design of Fe<sub>2</sub>(μ‐PR<sub>2</sub>)<sub>2</sub>(L)<sub>6</sub> Coordination Compounds Featuring Tailored Potential Inversion.
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- ChemPhysChem, 2020, v. 21, n. 20, p. 2279, doi. 10.1002/cphc.202000623
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- Article
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.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3376, doi. 10.1002/cphc.201100498
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- Article
Inhibitors of the Cdc34 acidic loop: A computational investigation integrating molecular dynamics, virtual screening and docking approaches.
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- FEBS Open Bio, 2014, v. 4, p. 473, doi. 10.1016/j.fob.2014.04.011
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- Article
Inhibitors of the Cdc34 acidic loop: A computational investigation integrating molecular dynamics, virtual screening and docking approaches.
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- FEBS Open Bio, 2014, v. 4, n. 1, p. 473, doi. 10.1016/j.fob.2014.04.011
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- Article
Intramolecular interactions stabilizing compact conformations of the intrinsically disordered kinase-inhibitor domain of Sic1: a molecular dynamics investigation.
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- Frontiers in Physiology, 2012, v. 3, p. 1, doi. 10.3389/fphys.2012.00435
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Intramolecular interactions stabilizing compact conformations of the intrinsically disordered kinase-inhibitor domain of Sic1: a molecular dynamics investigation.
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- Frontiers in Physiology, 2012, v. 3, p. 1, doi. 10.3389/fphys.2012.00435
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- Article
On the photochemistry of Fe<sub>2</sub>(edt)(CO)<sub>4</sub>(PMe<sub>3</sub>)<sub>2</sub>, a [FeFe]‐hydrogenase model: A DFT/TDDFT investigation.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25537
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Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 22, p. 1695, doi. 10.1002/qua.25228
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- Article
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.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3949, doi. 10.1002/qua.22849
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- Article
Influence of the [2Fe].
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- Angewandte Chemie International Edition, 2009, v. 48, n. 19, p. 3503, doi. 10.1002/anie.200900494
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[FeFe]-Hydrogenase Models and Hydrogen: Oxidative Addition of Dihydrogen and Silanes.
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- Angewandte Chemie International Edition, 2008, v. 47, n. 50, p. 9756, doi. 10.1002/anie.200804400
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- Article
Application of Site-Directed Lipase Mutants on Regioselective Acylation of Monosaccharides †.
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- Journal of Carbohydrate Chemistry, 2003, v. 22, n. 7/8, p. 631, doi. 10.1081/CAR-120026464
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- Article
Use of the Asymmetrical Chelating N-Donor 2-Imino-Pyridine as a Redox [Fe4S4] Cubane Surrogate at a Di-Iron Site Related to [FeFe]-Hydrogenases.
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- Inorganics, 2023, v. 11, n. 12, p. 463, doi. 10.3390/inorganics11120463
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- Article
Oxidation of Phospholipids by OH Radical Coordinated to Copper Amyloid-β Peptide—A Density Functional Theory Modeling †.
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- Inorganics, 2023, v. 11, n. 6, p. 227, doi. 10.3390/inorganics11060227
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- Article
The Photochemistry of Fe 2 (S 2 C 3 H 6)(CO) 6 (µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation.
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- Inorganics, 2021, v. 9, n. 2, p. 16, doi. 10.3390/inorganics9020016
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- Article
Dating the Emergence of Human Endemic Coronaviruses.
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- Viruses (1999-4915), 2022, v. 14, n. 5, p. 1095, doi. 10.3390/v14051095
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- Article
Reductive Behavior of [Fe<sub>2</sub>(CO)<sub>4</sub>(κ<sup>2</sup>-dmpe){μ-(SCH<sub>2</sub>)<sub>2</sub>NBn}]: Effect of Symmetrization on the Rotated Conformation in Fe<sup>I</sup>-Fe<sup>I</sup> Models of [2Fe]<sub>H</sub> Subsite of [Fe-Fe]H<sub>2</sub>ases
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- European Journal of Inorganic Chemistry, 2014, v. 2014, n. 22, p. 3456, doi. 10.1002/ejic.201402335
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- Article
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings.
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- European Journal of Inorganic Chemistry, 2011, v. 2011, n. 7, p. 1043, doi. 10.1002/ejic.201001058
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- Article
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.
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 13, p. 1835
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- Article
Mechanistic Analysis of Nucleophilic Substrates Oxidation by Functional Models of Vanadium-Dependent Haloperoxidases: A Density Functional Theory Study (Eur. J. Inorg. Chem. 4/2007).
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 4, p. 495
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- Article
Mechanistic Analysis of Nucleophilic Substrates Oxidation by Functional Models of Vanadium-Dependent Haloperoxidases: A Density Functional Theory Study.
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 4, p. 515
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- Article
An Acidic Loop and Cognate Phosphorylation Sites Define a Molecular Switch That Modulates Ubiquitin Charging Activity in Cdc34-Like Enzymes.
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- PLoS Computational Biology, 2011, v. 7, n. 5, p. 1, doi. 10.1371/journal.pcbi.1002056
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- Article
Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state.
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- Journal of Biological Inorganic Chemistry (JBIC), 2017, v. 22, n. 1, p. 137, doi. 10.1007/s00775-016-1416-1
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- Article
Design, Synthesis, and Preliminary Biological Evaluation of GlcNAc‐6P Analogues for the Modulation of Phosphoacetylglucosamine Mutase 1 (AGM1/PGM3).
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- European Journal of Organic Chemistry, 2018, v. 2018, n. 17, p. 1946, doi. 10.1002/ejoc.201800183
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- Article
A De Novo‐Designed Type 3 Copper Protein Tunes Catechol Substrate Recognition and Reactivity.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 1, p. 1, doi. 10.1002/anie.202211552
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- Article
Characterization of Escherichia coli Uridine Phosphorylase by Single-Site Mutagenesis.
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- Journal of Biochemistry, 2004, v. 135, n. 4, p. 495, doi. 10.1093/jb/mvh057
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- Article
Protein flexibility in psychrophilic and mesophilic trypsins. Evidence of evolutionary conservation of protein dynamics in trypsin-like serine-proteases
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- FEBS Letters, 2008, v. 582, n. 6, p. 1008, doi. 10.1016/j.febslet.2008.02.048
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- Article
The isolated catalytic hairpin of the Ras-specific guanine nucleotide exchange factor Cdc25<sup>Mm</sup> retains nucleotide dissociation activity but has impaired nucleotide exchange activity
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- FEBS Letters, 2005, v. 579, n. 30, p. 6851, doi. 10.1016/j.febslet.2005.11.024
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An Evolutionary Analysis of Antigen Processing and Presentation across Different Timescales Reveals Pervasive Selection.
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- PLoS Genetics, 2014, v. 10, n. 3, p. 1, doi. 10.1371/journal.pgen.1004189
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Evolution of Virus-like Features and Intrinsically Disordered Regions in Retrotransposon-derived Mammalian Genes.
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- Molecular Biology & Evolution, 2024, v. 41, n. 8, p. 1, doi. 10.1093/molbev/msae154
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- Article
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.
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- Chemistry - A European Journal, 2005, v. 11, n. 2, p. 509, doi. 10.1002/chem.200400442
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The heptad repeat region is a major selection target in MERS-CoV and related coronaviruses.
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- Scientific Reports, 2015, p. 14480, doi. 10.1038/srep14480
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- Article
Superoxide Reduction by Cu‐Amyloid Beta Peptide Complexes: A Density Functional Theory Study.
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- European Journal of Inorganic Chemistry, 2022, v. 2022, n. 21, p. 1, doi. 10.1002/ejic.202200245
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- Article
Toward Diiron Dithiolato Biomimetics with Rotated Conformation of the [FeFe]‐Hydrogenase Active Site: A DFT Case Study on Electron‐Rich, Isocyanide‐Based Scaffolds.
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- European Journal of Inorganic Chemistry, 2022, v. 2022, n. 17, p. 1, doi. 10.1002/ejic.202200153
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Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes †.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 7, p. 6368, doi. 10.3390/ijms24076368
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Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation.
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- Molecules, 2023, v. 28, n. 16, p. 6016, doi. 10.3390/molecules28166016
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- Article
Characterization of the p.L145F and p.S135N Mutations in SOD1: Impact on the Metabolism of Fibroblasts Derived from Amyotrophic Lateral Sclerosis Patients.
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- Antioxidants, 2022, v. 11, n. 5, p. 815, doi. 10.3390/antiox11050815
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Evolutionary Analysis Provides Insight Into the Origin and Adaptation of HCV.
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- Frontiers in Microbiology, 2018, p. 1, doi. 10.3389/fmicb.2018.00854
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On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling.
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- Metallomics, 2020, v. 12, n. 11, p. 1765, doi. 10.1039/d0mt00113a
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Copper reduction and dioxygen activation in Cu–amyloid beta peptide complexes: insight from molecular modelling.
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- Metallomics, 2018, v. 10, n. 11, p. 1618, doi. 10.1039/c8mt00216a
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Synthesis and Conformational Studies of a Chiral Octadentate Ligand Derived from (R)-1,1'-Binaphthyl-2,2'-diamine and its Dinuclear Zinc(II) and Nickel(II) Complexes.
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- European Journal of Inorganic Chemistry, 2003, v. 2003, n. 21, p. 3934
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Exome Sequencing in an ADSHE Family: VUS Identification and Limits.
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- International Journal of Environmental Research & Public Health, 2022, v. 19, n. 19, p. 12548, doi. 10.3390/ijerph191912548
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- Article
Positive Selection Drives Evolution at the Host-Filovirus Interaction Surface.
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- Molecular Biology & Evolution, 2016, v. 33, n. 11, p. 2836, doi. 10.1093/molbev/msw158
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- Article
Insights into the Two‐Electron Reductive Process of [FeFe]H<sub>2</sub>ase Biomimetics: Cyclic Voltammetry and DFT Investigation on Chelate Control of Redox Properties of [Fe<sub>2</sub>(CO)<sub>4</sub>(κ<sup>2</sup>‐Chelate)(μ‐Dithiolate)]
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- Chemistry - A European Journal, 2020, v. 26, n. 72, p. 17536, doi. 10.1002/chem.202003233
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