Jun.–Prof. Dr. Giulia Rossetti

 

Biomolecular Modeling, In Silico Mutagenesis, Docking, Molecular Simulations, Drug Screening

I have extensive expertise in structural predictions of proteins involved in human diseases using structural bioinformatics and advanced molecular simulation tools. These include cancer, prion disease, Parkinson's, HIV-­1 and Huntington’s disease. Since the last two years I collaborate with Prof. Lüscher on macrodomain proteins, contributing in the structural modeling as well as in the in silico scrining of small ligands targeting some of the members of such family. Recently I also started to study key proteins involved in Autism, Hypermanganesemia and metal dis-homeostasis.

 

Expertise

• Structural Bioinformatics
• Modeling (homogy modeling, ab initio modeling) of structured and disordered protein
• In silico mutagenesis
• Docking protocols and In silico ligand screening
• Protein/Protein, protein/ligand, Nucleic acid/ligand Nucleic Acid/protein interaction
• Classical Molecular Dynamic Simulations

 

Need

Experimental support for in vitro/in cell test of in silico identified ligands and/or pathogenic mutated proteins, is crucial. Experimental support for synthesis and chemical modification of in silico identified ligands is also valuable, as well as spectroscopic experiments such as CD and NMR. More on the general terms, experimental counterparts for medical-­related applications, would be most helpful.

 

References

1. Nguyen, T.H., Rossetti, G., Arnesano, F., Ippoliti, E., Natile, G., & Carloni, P. (2014). Molecular Recognition of Platinated DNA from Chromosomal HMGB1. Journal of Chemical Theory and Computation, 10(8), 3578–3584.
2. Dibenedetto, D., Rossetti, G., Caliandro, R., & Carloni, P. (2013). A Molecular Dynamics Simulation-­Based Interpretation of Nuclear Magnetic Resonance Multidimensional Heteronuclear Spectra of α-­Synuclein∙Dopamine Adducts. Biochemistry, 52(38), 6672–6683.
3. Cong, X., Casiraghi, N., Rossetti, G., Mohanty, S., Giachin, G., Legname, G., & Carloni, P. (2013). Role of Prion Disease-­Linked Mutations in the Intrinsically Disordered N-­Terminal Domain of the Prion Protein. Journal of Chemical Theory and Computation, 9(11), 5158–5167.
4. Rossetti, G., Cong, X., Caliandro, R., Legname, G., & Carloni, P. (2011). Common structural traits across pathogenic mutants of the human prion protein and their implications for familial prion diseases. Journal of Molecular Biology, 411(3), 700–712.
5. Rossetti, G., Cossio, P., Laio, A., & Carloni, P. (2011). Conformations of the Huntingtin N-­term in aqueous solution from atomistic simulations. FEBS Letters, 585(19), 3086–3089.