Gruppo di ricerca
Lab. name | Molecular Modelling & Drug Design Lab (MMDDLab) |
---|---|
Principal Investigator | Giulio Rastelli |
Components | Giulio Rastelli (Principal Investigator
- Professore Ordinario
)
Luca Pinzi (Collaboratore - RTD-a ) Leonardo Bernal (Collaboratore - Dottorando ) Federica Borghi (Collaboratore - Assegnista di ricerca ) Antonio Laus (Collaboratore - Assegnista di ricerca ) Maria Gessica Ciulla (Collaboratore - RTD-a ) |
Description | The overall goal of our research is to develop and apply innovative computational methodologies for drug design and discovery to address problems at the interface between chemistry, biology and medicine. Research activities focus on modelling protein-ligand interactions, structure-based drug design, molecular dynamics, homology modelling and QSAR. In this respect, we are applying structure-based strategies to design several classes of bioactive compounds targeted to specific diseases, with particular reference to cancer. We are also developing a new procedure for virtual screening based on the integration of docking, molecular dynamics, and free energy-based scoring functions. We are also interested in the discovery of candidate drugs using multitarget drug design strategies. |
Address | via Giuseppe Campi, 287 - 41125 Modena |
Keywords | Drug design, molecular modelling, cancer, kinase, Hsp90 |
ERC Sectors | |
Instrumentation | The MMDDLab is equipped with a large number of computational software and tools for structure-based drug design, including docking, virtual screening, homology modeling, molecular dynamics, quantum mechanics, structure visualization and manipulation and others. The laboratory is fully equipped with several Linux workstations. HPC facilities are available at the Computing Center located at the University Scientific Campus and at CINECA (ISCRA projects). |
Research Lines | Translational Medicine |
Methodologies | Docking, virtual screening, homology modeling, molecular dynamics, quantum mechanics, protein structure prediction and analysis, ligand- and structure-based drug design and optimization, QSAR, pharmacophore analysis, chemoinformatics |
Web Site | www.mmddlab.unimore.it |