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Computational Structural Biology

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  • 2025

    Stegani B., Scalone E., Bačić Toplek F., Löhr T., Gianni S., Vendruscolo M., Capelli R., and Camilloni C. (2025) Estimation of ligand binding free energy using multi-eGO. J. CHEM. INF. MODEL. 65: 351-362 [chemRxiv]

    Pizzoccheri R., Falchi F.A., Alloni A., Caldarulo M., Camboni T., Zambelli F., Pavesi, G. Visentin C., Camilloni C., Sertic S., and Briani F. (2025) Pathological PNPase variants with altered RNA binding and degradation activity affect the phenotype of bacterial and human cell models. NAR MOL. MED. 2: ugae028 [bioRxiv]

    Paissoni C., Puri S., Broggini L., Sriramoju M.K., Maritan M., Russo R., Speranzini V., Ballabio F., Nuvolone M., Merlini G., Palladini G., Hsu S.T.D., Ricagno S., and Camilloni C. (2025) A conformational fingerprint for amyloidogenic light chains. eLIFE 13: RP102002 [bioRxiv]

    Tribello G.A, Bonomi M., Bussi G., Camilloni C., Armstrong B.I., Arsiccio A., Aureli S., Ballabio F., Bernetti M., Bonati L., Brookes S.G.H., Brotzakis Z.F., Capelli R., et al. (2025) PLUMED Tutorials: A collaborative, community-driven learning ecosystem. J. CHEM. PHYS. 162: 092501 [arXiv]

    Kumawat A., Tavazzani E., Lentini G., Trancuccio A., Kukavica D., Oldani A., Denegri M., Priori S.G., and Camilloni C. (2025) Molecular Insights into the Rescue Mechanism of an hERG Activator Against Severe LQT2 Mutations. J. BIOMED. SCI. 32:40 [bioRxiv]

    Righini F., Potel G., Capelli R., and Tiana, G. (2025) The standard coil or globule phases cannot describe the denatured state of structured proteins and intrinsically disordered proteins. J. CHEM. PHYS. 162:135103 [arXiv]

    Pennacchietti V., Pagano L., Di Felice M., Toso J., Bufano M., Coluccia A., Silvestri R., Capelli R., Camilloni C., Malagrinò F., Toto A., and Gianni S. (2025) Unveiling an unexpected redox regulation of the folding, function and inhibition in the phosphotyrosine binding domain of FRS2. INT. J. BIOL. MACROMOL. 309:142478.

    Toccaceli M., Marinelli A., Ballabio F., Bassolino L., Lo Scalzo R., Parisi B., Pacifico D., Nicoletti F., Camilloni C., Mandolino G., and Petroni K. (2025) Preventive Effect of Upland Pigmented Potatoes Against LPS-Induced Inflammation in THP-1 Macrophages. MOL. NUTR. FOOD. RES. 69: e70073

    Kelly M. S., Capelli R., Dima R. I., and Carloni P. (2025) Role of Residues Undergoing Hereditary Spastic Paraplegias Mutations: Insights from Simulating the Spiral to Ring Transition in Katanin. J. CHEM. INF. MODEL. 65, 9, 4655–4661 [bioRxiv]

    Visentin C., Rizzi G., Yin W., Hotot M., Roy D., Gräslund T., Capelli R., and Ricagno S. (2025) Affibodies as valuable tool to prevent β2m aggregation under lysosomal-like conditions. BIOL. DIRECT 20, 67

    Persello A., Torricella V., Ballabio F., Bertaso C., Rotarsperti L., Jeran N., Masiero S., Capra N.G., Capelli R., Camilloni C., Rossini L., Horner D.S., Camerlengo F., Sangiorgi G., Krieger-Liszkay A., Petrac S., Tadini L., Grimm B., and Pesaresi P. (2025) A Mg-­Chelatase Subunit I Missense Mutant in Barley Exhibits a Cold-­ Sensitive Phenotype Under Field Conditions. PHYSIOL. PLANT. 177:e70434

    Stegani B. and Capelli R. (2025) Kinetic rates calculation via non-equilibrium dynamics. J. CHEM. PHYS. 163:104103. [arXiv]

    Ballabio F. and Capelli R. (2025) Constant-pH simulation of the human β2 adrenergic receptor inactivation. J. CHEM. INF. MODEL. 65:10634-10645 [bioRxiv]

    Tiberi M., Lapi M., Gourlay L.J., Chaves-Sanjuan A., Polentarutti M., Demitri N., Cavinato M., Bonnet D.M.V.J. , Taglietti V., Righetti A., Sala R., Cauteruccio S., Kumawat A., Russo R., Barbiroli A.G., Gnesutta N., Camilloni C., Bolognesi M., Messina G., and Nardini M. (2025) Structural basis of Nuclear Factor 1-X DNA recognition provides prototypic insight into the NFI family. NAT. COMMUN. 16:10170 [bioRxiv]

    Cianci F., Verduci I., Cazzoli R., Cannavale G., Rey G., Veronesi M., Balboni B., Ranucci M., Palloni L.M.G., Ballabio F., Barsotti N., Ailuno G., Balboni A., Baldassari S., Caviglioli G., Tacconi C., Camilloni C., Girotto S., Barbieri F., Fantin A., Cavalli A., Pasqualetti M., Florio T., Minucci S., and Mazzanti M. (2025) Chronic administration of metformin exerts cytostatic and cytotoxic effects via the PP2A-GSK3β-MCL-1 pathway by inhibiting the tmCLIC1 membrane protein in glioblastoma-initiating cells. J. EXP. CLIN. CANCER RES. 44:312

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