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Lab. nameMolecular Modelling & Drug Design Lab (MMDDLab) 
Principal Investigator Giulio Rastelli 
ComponentsGiulio Rastelli  (Principal Investigator )
DescriptionThe 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. 
Addressvia Giuseppe Campi, 287 - 41125 Modena 
KeywordsDrug design, molecular modelling, cancer, kinase, Hsp90 
ERC Sectors 
InstrumentationThe 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 Drug discovery, analysis, delivery and molecular engineering platforms

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