Molecular Modelling Platform
Molecular modelling is a collective term that refers to theoretical methods and computational techniques to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, computational biology, pharmaceutical research and materials science for studying molecular systems ranging from small chemical systems to large biological molecules and material assemblies. Inevitably, computers are required to perform molecular modelling of any reasonably sized system. Modelling is an efficient way to study molecular properties, rationalize and interpret experimental results (including chemical reactivity), make predictions for yet unstudied systems, design new molecules and new reactions.
Molecular modelling research activity at the CISI is addressing two broad areas that appear to be critical for the activities of the CISI:
1) prediction of peptide and protein conformation and study of peptide folding/unfolding mechanisms
2) library design and virtual screening of bioactive molecules.
Computational modelling can provide insight at the atomic level into the folding process of a peptide or a protein and help to solve the urgent challenge of developing reliable tools for the prediction of protein tertiary structures from primary sequence (posed by the the overwhelming accumulation of protein sequence information). The techniques of virtual screening allow modellers to screen in silico large virtual libraries for affinity to a known target (structure-based drug design) or for similarity to a 3D pharmacophore (ligand-based drug design), and to direct the compound selection in the process of designing combinatorial libraries.
The molecular modelling laboratory of the CISI is equipped with state of the art tools and skills to address the peptide folding problem and the computer aided design of molecules possessing desired properties and/or activities. Computational facilities include the high performance biocomputing resources offered by the interuniversity consortium CILEA.
Scientific Director
Dr. Laura Belvisi graduated in Chemistry at the University of Milan in 1990 and received her Ph.D. from the same University in 1994 under the supervision of Prof. Carlo Scolastico. After a post-doctoral fellowship, she became Researcher of Organic Chemistry at the University of Milano in 1998. Presently, her main research interests include the study of mimics of peptide secondary structures and the computer-aided design of anti-adhesion molecules.
Dr. Laura Belvisi