Publication

A Haldane–Anderson Hamiltonian model for hyperthermal hydrogen scattering from a semiconductor surface

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Xuexun Lu ; Nils Hertl ; Sara Oregioni ; Riley Preston ; Samuel L. Rudge ; Michael Thoss ; Rocco Martinazzo ; Reinhard J. Maurer J. Chem. Phys. 164, 024707 (2026) “Collisions of atoms and molecules with metal surfaces generate nonadiabatic electronic excitations, driving energy loss, inelastic scattering, and sticking. Mixed quantum-classical dynamics methods, like … Read more

Efficient Protein–Ligand Binding Free Energy Estimation with Coarse-Grained Funnel Metadynamics

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Grazzi, A., Brown, C. M., Sironi, M., Marrink, S. J., & Pieraccini, S. Journal of Chemical Theory and Computation, 2026 – https://doi.org/10.1021/acs.jctc.5c01785 Despite considerable advances in computational chemistry, bridging the gap between the accuracy of all-atom molecular dynamics (AA-MD) and the high-throughput capabilities of docking remains an unsolved problem in protein–ligand binding free energy predictions. … Read more

Chemisorption vs. Physisorption in Perfluorinated Zn(II) Porphyrin–SnO2 Hybrids for Acetone Chemoresistive Detection

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M. Minnucci, S. Oregioni, E. Pargoletti, G. Di Carlo, F. Tessore, G. Chiarello, R. Martinazzo, M. Trioni, G. Cappelletti Molecules. 2025 Improving gas-sensing performance through molecular design is key for developing efficient detection technologies. In this work, SnO₂ was hybridized with a functionalized perfluorinated porphyrin (ZnTPPF₂₀CN), whose anchoring group enables chemisorption rather than physisorption, effectively … Read more

Late-Stage Peptide Modification with Salicylaldehyde Tag Enhances Affinity for Nuclear Factor-kappa B Essential Modulator

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Mattia Mason, Kaliroi Peqini, Federico Uggeri, Diego Rondelli, Sara Sattin, Luca Pignataro, Sara Pellegrino, Laura Belvisi, Edoardo Scarpa, Raffaella Bucci and Alberto Dal Corso RSC Chem. Biol., 2025 Check out the latest publication by #APOSlab! 💡 In this work a late-stage peptide functionalization strategy that enables the installation of salicylaldehyde (SA) tags to generate Lys-engaging, … Read more

Increasing the Chemical Space of L-SIGN Specific Glycomimetics

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G. Cavazzoli, C. Delaunay, S. Pollastri, A. Panzeri, S. Sattin, M.Thépaut, L. Belvisi, F. Fieschi, A. Bernardi J. Med. Chem. (2025) Selective ligands for the C-type lectin receptor L-SIGN offer promising avenues in antiviral therapies and for tissue-specific delivery. We recently reported that a guanidine-bearing modified mannose glycomimetic, called Man84, binds to L-SIGN with micromolar … Read more

Chasing Crystal Embryos of Benzoic Acid with Classical Molecular Dynamics

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M. Vacchini, L. Sironi, G. Macetti, L. Lo Presti Cryst. Growth Des. (2025) Measuring the minimum size a molecular aggregate must reach to form an ordered crystal that is, whether and to what extent subcritical structures with only partially developed translational symmetry might produce recognizable diffraction patterns — remains an unsolved problem. Any ensemble of … Read more

Cannabizetol, a Novel Cannabinoid: Chemical Synthesis, Anti-inflammatory Activity and Extraction from Cannabis sativa L

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L. Pozzi, A. Gotti, M. Fumagalli, A. Citarella, V. Fasano, G. Paladino, U. Ciriello, S. Princiotto, F. Annunziata, G. Martinelli, E. Sangiovanni, A. Pinto, M. Dell’Agli, D. Passarella J. Nat. Prod. 2025 We report the first isolation of a previously unknown cannabinoid, cannabizetol (CBGD, 7), from Cannabis sativa extracts, representing the third member of the … Read more