Excited State Geometries and Vertical Emission Energies of Solvated Dyes for DSSC: A PCM/TD-DFT Benchmark Study

Caterina Bernini, Lorenzo Zani, Massimo Calamante, +5

Journal of Chemical Theory and Computation

Localized Excited StateEngineeringEmission EnergiesComputational ChemistryChemistry +18

New pyrazolo[3,4-d]pyrimidines endowed with A431 antiproliferative activity and inhibitory properties of Src phosphorylation

Silvia Schenone, Olga Bruno, Angelo Ranise, +10

Bioorganic & Medicinal Chemistry Letters

BiochemistryMedicineNatural SciencesNew PyrazoloA431 Antiproliferative Activity +6

Synthesis, spectroscopic and DFT structural characterization of two novel ruthenium(III) oxicam complexes. In vivo evaluation of anti-inflammatory and gastric damaging activities

Gabriella Tamasi, Caterina Bernini, Gianfranco Corbini, +6

Journal of Inorganic Biochemistry

Inorganic ChemistryBiochemistryNatural SciencesCoordination ComplexMolecular Complex +6

EPR parameters of amino acid radicals in P. eryngii versatile peroxidase and its W164Y variant computed at the QM/MM level

Caterina Bernini, Rebecca Pogni, Francisco J. Ruiz‐Dueñas, +3

Physical Chemistry Chemical Physics

Effects of the Protein Environment on the Spectral Properties of Tryptophan Radicals in <i>Pseudomonas aeruginosa</i> Azurin

Caterina Bernini, Tadeusz Andruniów, Massimo Olivucci, +3

Journal of the American Chemical Society

Key Reactive IntermediatesBiochemistryNatural SciencesMedicineSpectral Properties +13

Inhibition of interleukin‐12 expression by <i>α</i>‐thrombin in human peripheral blood mononuclear cells: a potential mechanism for modulating Th1/Th2 responses

Antonella Naldini, L Aarden, Annalisa Pucci, +2

British Journal of Pharmacology

ImmunologyImmunologic MechanismImmunotherapyInflammationThrombosis +17

The nature of tryptophan radicals involved in the long‐range electron transfer of lignin peroxidase and lignin peroxidase‐like systems: Insights from quantum mechanical/molecular mechanics simulations

Caterina Bernini, Rebecca Pogni, Riccardo Basosi, +1

Proteins Structure Function and Bioinformatics

EngineeringLignin PeroxidaseLignin Peroxidase‐like SystemsComputational ChemistryChemistry +21

In Silico Spectroscopy of Tryptophan and Tyrosine Radicals Involved in the Long-Range Electron Transfer of Cytochrome c Peroxidase

Caterina Bernini, Elena Arezzini, Riccardo Basosi, +1

The Journal of Physical Chemistry B

Computational ChemistryChemistryRedox BiologySpectra-structure CorrelationCytochrome C Peroxidase +15

Tyrosine or Tryptophan? Modifying a Metalloradical Catalytic Site by Removal of the Cys–Tyr Cross‐Link in the Galactose 6‐Oxidase Homologue GlxA

Amanda K. Chaplin, Caterina Bernini, Adalgisa Sinicropi, +3

Angewandte Chemie International Edition

A novel biomimetic photochemical switch at work: design of a photomodulable peptide

Adalgisa Sinicropi, Caterina Bernini, Riccardo Basosi, +1

Photochemical & Photobiological Sciences

EngineeringBiochemistryPhotochemistryMechanistic PhotochemistryMolecular Switch +7