Limongelli Research Group

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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

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