Limongelli Research Group

Computational Pharmacology
Here below are summed up some of the topics of our research:
- Computational medicinal chemistry (e.g. Development of moelcular binding models - Drug design - Virtual Screening)
- Ligand/protein and Ligand/DNA binding simulations using advanced computational techniques to estimate binding free energy and kinetics (Funnel-Metadynamics and metadynamics-based kinetics calculations)
- Development and application of a multiscale computational approach which combines Coarse-Grained MD and Metadynamics (CG-Meta) to describe long time-scaleprocesses in very large biosystems (e.g. oligomerization of GPCRs, Transporters, Membrane Receptors)
- Application of advanced computational techniques (metadynamics, umbrella sampling etc.) for computing free energy surface of processes of biological interest
- Study of the folding/unfolding processes of biosystems (proteins and DNA)
- Study of the conformational changes in biosystems (e.g. kinases, GltPh, adrenergic receptors) in their apo states and during the ligand binding
A list of publications can be found here
Current research staff
Prof. Dr Vittorio Limongelli (Head)
Dr. Daniele Di Marino (Senior Post-Docs)
Stefano Raniolo (PhD Student)
Simone Aureli (PhD Student)
Stefano Motta (Visiting PhD Student - University of Milan Bicocca)