Luca Bertini
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View article: Solvent-Driven Modulation of Shuttling Dynamics in an Autonomous Chemically Fueled Information Ratchet
Solvent-Driven Modulation of Shuttling Dynamics in an Autonomous Chemically Fueled Information Ratchet Open
The performance of artificial molecular machines relies on the interplay between molecular design and environmental factors, yet how solvation shapes their energy landscapes and kinetics remains poorly understood. Here, we combine well-tem…
View article: Anomalous Water Fluorescence Induced by Solutes
Anomalous Water Fluorescence Induced by Solutes Open
The origin of recently reported anomalous fluorescence emissions from aqueous solutions of nonaromatic solutes remains elusive. To determine whether the solute nature influences the fluorescence characteristics and to identify a potential …
View article: Mechanism of non-phenolic substrate oxidation by the fungal laccase Type 1 copper site from<i>Trametes versicolor</i>: the case of benzo[<i>a</i>]pyrene and anthracene
Mechanism of non-phenolic substrate oxidation by the fungal laccase Type 1 copper site from<i>Trametes versicolor</i>: the case of benzo[<i>a</i>]pyrene and anthracene Open
The reactivity of laccases towards non-phenolic polycyclic aromatic hydrocarbons remains unclear. Using molecular modelling the oxidation of anthracene and benzo[ a ]pyrene by Trametes versicolor fungal laccase is investigated.
View article: Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation
Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation Open
Flavodoxins are enzymes that contain the redox-active flavin mononucleotide (FMN) cofactor and play a crucial role in numerous biological processes, including energy conversion and electron transfer. Since the redox characteristics of flav…
View article: Oxidation of Phospholipids by OH Radical Coordinated to Copper Amyloid-β Peptide—A Density Functional Theory Modeling
Oxidation of Phospholipids by OH Radical Coordinated to Copper Amyloid-β Peptide—A Density Functional Theory Modeling Open
Oxidative stress and metal dyshomeostasis are considered crucial factors in the pathogenesis of Alzheimer’s disease (AD). Indeed, transition metal ions such as Cu(II) can generate reactive oxygen species (ROS) via O2 Fenton-like reduction,…
View article: Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes Open
Molecular modeling techniques have become indispensable in many fields of molecular sciences in which the details related to mechanisms and reactivity need to be studied at an atomistic level. This review article provides a collection of c…
View article: Graphical Abstract: Angew. Chem. Int. Ed. 1/2023
Graphical Abstract: Angew. Chem. Int. Ed. 1/2023 Open
Supramolecular ChemistryIn their Communication (e202215836), Ichiro Hisaki et al. demonstrate that cocrystallization of hexahydropyrene and pyrene derivatives yields porous frameworks composed of non-stoichiometrically mixed multicomponent…
View article: Conjugation of gold nanoparticles with multidentate surfactants for enhanced stability and biological properties
Conjugation of gold nanoparticles with multidentate surfactants for enhanced stability and biological properties Open
Removal of polymer excess in NPs suspension causing colloidal instability. Multidentate polymer is a solution to avoid this critical phenomenon in the application of nanotechnology.
View article: Superoxide Reduction by Cu‐Amyloid Beta Peptide Complexes: A Density Functional Theory Study
Superoxide Reduction by Cu‐Amyloid Beta Peptide Complexes: A Density Functional Theory Study Open
Oxidative stress and copper dyshomeostasis are well established factors in the course of Alzheimer's disease (AD). Indeed, the pathological interaction of copper with the amyloid peptide is able to induce reactive oxygen species (ROS) prod…
View article: Fluorescence of KCl Aqueous Solution: A Possible Spectroscopic Signature of Nucleation
Fluorescence of KCl Aqueous Solution: A Possible Spectroscopic Signature of Nucleation Open
Ion pairing in water solutions alters both the water hydrogen-bond network and ion solvation, modifying the dynamics and properties of electrolyte water solutions. Here, we report an anomalous intrinsic fluorescence of KCl aqueous solution…
View article: Toward Diiron Dithiolato Biomimetics with Rotated Conformation of the [FeFe]‐Hydrogenase Active Site: A DFT Case Study on Electron‐Rich, Isocyanide‐Based Scaffolds
Toward Diiron Dithiolato Biomimetics with Rotated Conformation of the [FeFe]‐Hydrogenase Active Site: A DFT Case Study on Electron‐Rich, Isocyanide‐Based Scaffolds Open
The electron rich Fe 2 (pdt)(RNC) 6 1 (pdt=CH 2 (CH 2 S − ) 2 ) has been used as starting point for a DFT multi‐functional study to assess the feasibility of designing a stable inverted (or rotated) disposition of the two FeL 3 pyramidal m…
View article: Mechanism of Hydrogen Sulfide-Dependent Inhibition of FeFe Hydrogenase
Mechanism of Hydrogen Sulfide-Dependent Inhibition of FeFe Hydrogenase Open
The so-called FeFe hydrogenases catalyze H2 production and oxidation at a dinuclear inorganic active site. Some of them can be natively purified in an overoxidized, O2-resistant “Hinact” state, recently identified by Rodríguez-Maciá et al.…
View article: The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation
The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation Open
FeIFeI Fe2(S2C3H6)(CO)6(µ-CO) (1a–CO) and its FeIFeII cationic species (2a+–CO) are the simplest model of the CO-inhibited [FeFe] hydrogenase active site, which is known to undergo CO photolysis within a temperature-dependent process whose…
View article: The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation
The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation Open
FeIFeI Fe2(S2C3H6)(CO)6(µ-CO) (1a-CO) and its FeIFeII cationic species (2a+-CO) are the simplest model of the CO-inhibited [FeFe] hydrogenase active site, which is known to undergo CO photolysis within a temperature- dependent proces…
View article: Photochemistry and photoinhibition of the H-cluster of FeFe hydrogenases
Photochemistry and photoinhibition of the H-cluster of FeFe hydrogenases Open
The photosensitivity of the active site of hydrogenases is an opportunity for studying its reactivity. However, the photoinhibition of certain hydrogenases may have a negative impact on H 2 photoproduction.
View article: Anomalous Intrinsic Fluorescence of HCl and NaOH Aqueous Solutions
Anomalous Intrinsic Fluorescence of HCl and NaOH Aqueous Solutions Open
The unique properties of liquid water mainly arise from its hydrogen bond network. The geometry and dynamics of this network play a key role in shaping the characteristics of soft matter, from simple solutions to biosystems. Here we report…
View article: Towards hydrophobic carminic acid derivatives and their incorporation in polyacrylates
Towards hydrophobic carminic acid derivatives and their incorporation in polyacrylates Open
Carminic acid, a natural hydrophilic dye extensively used in the food and cosmetic industries, is converted in hydrophobic dyes by acetylation or pivaloylation. These derivatives are successfully used as biocolourants for rubber objects. I…
View article: Interaction of the H-Cluster of FeFe Hydrogenase with Halides
Interaction of the H-Cluster of FeFe Hydrogenase with Halides Open
FeFe hydrogenases catalyze H2 oxidation and production using an "H-cluster", where two Fe ions are bound by an aza-dithiolate (adt) ligand. Various hypotheses have been proposed (by us and others) to explain that the enzyme reversibly inac…
View article: Toward hydrophobic carminic acid derivatives and their inclusion in polyacrylates.
Toward hydrophobic carminic acid derivatives and their inclusion in polyacrylates. Open
Carminic acid, a natural hydrophilic dye extensively used in food and cosmetic industries, is converted in hydrophobic dyes by acetylation or pivaloylation. These derivatives are successfully used as biocolorants for polyacrylate objects. …
View article: Supplementary material from "Towards hydrophobic carminic acid derivatives and their incorporation in polyacrylates"
Supplementary material from "Towards hydrophobic carminic acid derivatives and their incorporation in polyacrylates" Open
Carminic acid, a natural hydrophilic dye extensively used in food and cosmetic industries, is converted in hydrophobic dyes by acetylation or pivaloylation. These derivatives are successfully used as biocolourants for rubber objects. Spect…
View article: Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations Open
Lytic polysaccharide monooxygenases (LPMOs) are Cu-containing enzymes that facilitate the degradation of recalcitrant polysaccharides by the oxidative cleavage of glycosidic bonds. They are gaining rapidly increasing attention as key playe…
View article: Mechanistic Insight into Electrocatalytic H<sub>2</sub> Production by [Fe<sub>2</sub>(CN){μ-CN(Me)<sub>2</sub>}(μ-CO)(CO)(Cp)<sub>2</sub>]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models
Mechanistic Insight into Electrocatalytic H<sub>2</sub> Production by [Fe<sub>2</sub>(CN){μ-CN(Me)<sub>2</sub>}(μ-CO)(CO)(Cp)<sub>2</sub>]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models Open
DFT has been used to investigate viable mechanisms of the hydrogen evolution reaction (HER) electrocatalyzed by [Fe2(CN){μ-CN(Me)2}(μ-CO)(CO)(Cp)2] (1) in AcOH. Molecular details underlying the proposed ECEC electrochemical sequence have b…
View article: Photoinhibition of FeFe Hydrogenase
Photoinhibition of FeFe Hydrogenase Open
© 2017 American Chemical Society. In the enzyme FeFe hydrogenase, hydrogen oxidation and production occur at the H-cluster, a Fe6S6 active site that bears intrinsic carbonyl and cyanide ligands. This enzyme has been coupled to photosensiti…
View article: A comparative study on social stigma associated with same-sex parenting in Italy and in Norway
A comparative study on social stigma associated with same-sex parenting in Italy and in Norway Open
This comparative study aims at providing an insight on the way in which same-sex parents\nhave experience of social stigma associated with same-sex parenting in the Italian and in the\nNorwegian contexts, highlighting similarities and diff…
View article: Reactivity of the Excited States of the H-Cluster of FeFe Hydrogenases
Reactivity of the Excited States of the H-Cluster of FeFe Hydrogenases Open
FeFe hydrogenases catalyze H2 oxidation and formation at an inorganic active site (the "H-cluster"), which consists of a [Fe2(CO)3(CN)2(dithiomethylamine)] subcluster covalently attached to a Fe4S4 subcluster. This active site is photosens…
View article: CCDC 1028091: Experimental Crystal Structure Determination
CCDC 1028091: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1028092: Experimental Crystal Structure Determination
CCDC 1028092: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1028095: Experimental Crystal Structure Determination
CCDC 1028095: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …