Milazzo F.M., Chaves-Sanjuan A., Minenkova O., Santapaola D., Anastasi A.M., Battistuzzi G., Chiapparino C., Rosi A., Pich E.M., Albertoni C., Marra E., Luberto L., Viollet C., Spagnoli L.G., Riccio A., Rossi A., Santoro G., Ballabio F., Paissoni C., Camilloni C., Bolognesi M., and De Santis R. (2023) Spike mutation resilient scFv76 antibody counteracts SARS-CoV-2 lung damage upon aerosol delivery. MOL. THER. 31: 362-373 [bioRxiv][PDB: 7ZCE,7ZCF]
Zuo K., Capelli R., Rossetti G., Nechushtai R., and Carloni P. (2023) Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET. J. CHEM. INF. MODEL. 63, 2, 643-654.
Menke A. J., Gloor C. J., Claton L. E., Mekhail M. A., Pan H., Stewart M. D., Green K. N., Reibenspies J., Pavan G. M., Capelli R., and Simanek E. E. (2023) A Model for the Rapid Assessment of the Solution Structure of Triazine Macrocycles: The Impact of β-Branched Amino Acids on Conformation. J. ORG. CHEM. 88, 5, 2692–2702.
Alfonso-Prieto M. and Capelli R. (2023) Machine Learning-based Modeling of Olfactory Receptors in their Inactive State: Human OR51E2 as a Case Study. J. CHEM. INF. MODEL. 63, 10, 2911–2917. [bioRxiv]
Zuo K., Kranjc A., Capelli R., Rossetti G., Nechushtai R., and Carloni P. (2023) Metadynamics simulations of ligands binding to proteins’ surfaces: a novel tool for rational drug design. PHYS. CHEM. CHEM. PHYS. 25, 20, 13819–13824.
Empereur-mot C., Pedersen K. B., Capelli R., Crippa M., Caruso C., Perrone M., Souza P. C. T., Marrink S. J., Pavan G. M. (2023) Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG. J. CHEM. INF. MODEL. 63, 12, 3827–3838. [chemRxiv]
Milani G., Budriesi R., Tavazzani E., Cavalluzzi M.M., Mattioli L.B., Miniero D.V., Delre P., Belviso B.D., Denegri M., Cuocci C., Rotondo N.P., De Palma A., Gualdani R., Caliandro R., Mangiatordi G.F., Kumawat A., Camilloni C., Priori S., and Lentini G. (2023) hERG stereoselective modulation by mexiletine‐derived ureas: Molecular docking study, synthesis, and biological evaluation. ARCH. PHARM. 356: e2300116
Perrone M., Capelli R., Empereur-mot C., Hassanali A., Pavan G. M. (2023) Lessons learned from multiobjective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables. J. CHEM. ENG. DATA. 68, 12, 3228–3241 [chemRxiv]
Ballabio F., Paissoni C., Bollati M., de Rosa M., Capelli R., and Camilloni C. (2023) An Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations. J. CHEM. THEORY COMPUT. 19: 8401-8413 [chemRxiv]
[SAXS:SASDSN7]
Insua I., Cardellini A., Diaz S., Bergueiro J. , Capelli R., Pavan G.M., and Montenegro J. (2023) Self-Assembly of Cyclic Peptide Monolayers by Hydrophobic Supramolecular Hinges. CHEM. SCI. 14, 14074-14081