Vittorio Limongelli
Faculty of Biomedical Sciences
Room:SI-115
USI-Campus
Via Giuseppe Buffi 13
6900 Lugano
Switzerland
Vittorio Limongelli
Head of Computational Pharmacology
Professor Limongelli is interested in studying systems of biological relevance using both standard and advanced computational methods. In particular, during his PhD at University of Naples (Italy), he focused on the application of standard computational techniques (e.g. molecular docking, structure-based and ligand-based virtual screening, homology modeling, molecular dynamics etc.) to study systems of pharmaceutical interest (e.g. BACE-1, Integrins, GABAA receptor) (1,2).Then, he moved for his PostDoc to the Swiss Federal Institute of Technology (ETH) Zurich (Switzerland) . Here, he worked in the field of enhanced sampling simulations (e.g. Umbrella Sampling, Steered Molecular Dynamics, Metadynamics) that allow describing long time-scale events in biosystems (e.g. protein conformational changes, ligand/protein docking, DNA/protein folding etc.) in a reasonable computational time (in the order of hundreds of nanoseconds or few microseconds).
A focus of his research is the study of complex recognition process between a ligand and its biological target investigating the thermodynamic and kinetic properties ruling the binding mechanism. Examples are his works on adenosine deaminase and the glutamate transporter (3,4) and others ongoing projects (e.g. p38 MAP kinase and beta-2 adrenergic receptor) where he investigates and energetically assesses large conformational changes of the targets in their apo state and during the ligand binding. These studies disclose important energetic and structural insight into the functional mechanism of these targets, showing the way for an exogenous control of their activities and thus guidelines for drug design. He also contributes to the technical innovation of computational methods when needed for the solution of a problem. In particular, it merits to be mentioned the use of the path collective variables to study ligand binding to COXs (5) and a recent work, published on PNAS (6), where he presents a new method, called funnel-metadynamics, to sample the ligand binding to its molecular target with an accurate estimation of its binding free energy. An evolution of the method, recently reported on PNAS (7), allows retrieving accurate estimates of the ligand binding kinetics and defining the rate limiting steps in the lugand/target recognition process.From 2018 he is Professor in Computational Biology and Pharmacology at faculty of Biomedical Sciences at University of Lugano (Switzerland). Here, he continues working on biologically relevant systems seeking whenever possible the collaboration of experimentalists (8,9,10). Example is a recent work (11) where he predicts through enhanced-sampling folding simulations on the G-quadruplex thrombin binding aptmater, the existence of a novel DNA structural motif. After this important discovery he puts together a number of experiments that have confirmed his hypothesis (11,12).
- 12/2017 He has got the qualification to function as Full Professor in Italian Universities
- 2015 Editor Board Member of the scientific journal “Nature Scientific Reports”
- 29/01/2014 He has got the qualification to function as Associate Professor in Italian Universities
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2013. Awarded with the “Scrocco” prize for “the original contribution to the study of biological phenomena using advanced computational methods” (http://www.oldsoc.chim.it/files/divisioni/teorica_computazionale/pdf/Comunicato_Premi_2013.pdf)
- 12/2010 He got a permanent position as Assistant Professor at the University of Naples "Federico II" (Italy)
- 12/2007-12/2010 He worked as PostDoc at the Swiss Federal Institute of Technology (ETH) of Zurich (Switzerland)
- 20/12/2007 PhD Defense with a thesis entitled: “Ensemble-docking approach on BACE-1: pharmacophore perception and guidelines for drug design”, published on-line at: http://www.fedoa.unina.it/1909/
- 09/2007-11/2007 Visiting PhD student at the Swiss Federal Institute of Technology (ETH) of Zurich (Switzerland)
- 04/2007-07/2007 Visiting PhD student at the University of Bologna
- 11/2004-11/2007 PhD student in Pharmaceutical Science at the Department of Medicinal Chemistry and Toxicology of the Faculty of Pharmacy of the University of Naples “Federico II” (Italy)
- 12/2004 He passed the examination for the job practice as Pharmacist. He is registered at "Ordine dei Farmacisti" of Avellino (Italy) (registration number 996)
- 12/07/2004 Laurea Degree in "Medicinal Chemistry and Technology" at the Univerisity of Naples “Federico II” (Italy) (110/110 cum laude and plauso accademico). Thesis in Computational Science, entitled: “Docking studies on alphavbeta3 integrin ligands: pharmacophore refinement and implications for drug design”
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2004. Awarded with the “Domenico Capece” prize for academic merit
- 07/1999 High School Scientific Diploma at "Liceo Scientifico "V. De Caprariis"" of Atripalda (AV) (Italy) (Mark: 100/100)