We are a research group focused on the understanding of function and inhibition of pharmaceutically relevant enzymes and functionalized nanoparticles. Within the group, we develop and apply computational methods for multiscale molecular modeling and simulations, which are fully integrated with medicinal chemistry and structural/molecular biology. This multidisciplinary approach allows to design, synthesize and test promising compounds potentially endowed with the desired pharmacological effect to treat primarily cancer, neurological disorders and inflammatory-related diseases.
Molecular Modeling and Drug Discovery Lab
From protein function to drug discovery
Recent Publications
2022
Jahid S., Ortega J.A., Vuong L.M., Acquistapace I.M., Hachey S.J., Flesher J.L., La Serra M.A., Brindani N., La Sala G., Manigrasso J., et al.
Structure-based design of CDC42 effector interaction inhibitors for the treatment of cancer
Cell Reports, vol. 39, (no. 1)
2021
Manigrasso J., Marcia M., De Vivo M.
Computer-aided design of RNA-targeted small molecules: A growing need in drug discovery
Chem, vol. 7, (no. 11), pp. 2965-2988
2020
Franco-Ulloa S., Tatulli G., Bore S.L., Moglianetti M., Pompa P.P., Cascella M., De Vivo M.
Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions
Nature Communications, vol. 11, (no. 1)
2020
Donati E., Genna V., De Vivo M.
Recruiting Mechanism and Functional Role of a Third Metal Ion in the Enzymatic Activity of 5′ Structure-Specific Nucleases
Journal of the American Chemical Society, vol. 142, (no. 6), pp. 2823-2834
2020
Manigrasso J., Chillon I., Genna V., Vidossich P., Somarowthu S., Pyle A.M., De Vivo M., Marcia M.
Visualizing group II intron dynamics between the first and second steps of splicing
Nature Communications, vol. 11, (no. 1)
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