Group of Vittorio Limongelli

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Head: Vittorio Limongelli

Researchers: Paolo Conflitti

PhD Students: Stefano Raniolo, Simone Aureli

The Limongelli’s Research Group (LRG) focuses on investigation of biomolecular systems with relevant pharmacological activity and impact via advanced computational tools, such as docking, molecular dynamics (MD) and metadynamics (MetaD) calculations.

By employing state-of-art techniques, the LRG is able to identify new targets and drugs for potential application in medical treatments. The decade-long experience in computational pharmacology allows development of new molecular models and the shaping of inter-molecular interactions for investigation of drug-target complexes for which limited experimental evidences are available.

Furthermore, methodological innovation is pursued via application of hybrid techniques, such as coarse-grained metadynamics calculations, and development of new simulative protocols, like the Funnel-MetaD approach, or machine learning-based methods for improved sampling of molecular motions or exploration of free-energy landscape.

The LRG benefits from a strict ethics, which has been awarded with the prestigious ERC Consolidator, and concern for the collective well-being, as demonstrated by the PRACE-winner REDAC project in contribution to the world-wide efforts against the COVID-19 pandemics.

In the following you find a non-exhaustive list of the current research topics of the group:

  • Computational pharmacology (e.g. Development of molecular binding model - Drug design - Virtual Screening)
  • Development and application of a multiscale computational approach which combines Coarse-Grained and Metadynamics (CG-Meta) to describe long time-scale processes in very large biosystems (e.g. GPCRs, Transporters, Membrane Receptors)
  • Application of advanced computational techniques (metadynamics, umbrella sampling etc.) for computing free energy surface of processes of biological interest
  • Use of advanced computational techniques for computing binding free energy and kinetics of systems of biological interest
  • Study of the conformational changes in biosystems (e.g. kinases, GltPh, adrenergic receptors) in their apo states and during the ligand binding