Main research activities

• Theoretical Biophysics and Structural Biology:

  We are using numerical methods to understand structure/function relationships in biological systems. Our main computation tool is the Car-Parrinello (CP) Method (Car&Parrinello, Phys. Rev. Lett., 1985, 55, 2471). This technique combines state-of-the-art quantum mechanical calculations (density functional theory with gradient corrections) with molecular dynamics simulations, thus allowing to describe the motion of the atoms in the field produced by the quantum-mechanical potential. Advantages of the ab initio molecular dynamics approach are its parameter-free nature and the possibility of studying quantum phenomena such as bond forming - bond breaking processes. Other tools presently used in our groups span from classical molecular dynamics calculations to the modern techniques of bioinformatics.

  Research projects: - HIV-1 Biochemistry - Alzheimer's Disease - Membrane channels - Enzymatic reactions Group members: Associate professor : Paolo Carloni. Post-docs : Flavien Proust2,3. Ph.D. Students : Katrin Spiegel, Michele Cascella, Alejandro Giorgetti, Sergio Pantano, Marialore Sulpizi, Marco Punta1, Valeria Costa1, Matteo Dal Peraro2. Visitors : Marco De Vivo3, Francesco Musiani4. 1 in collaboration with Prof. Torre, SISSA 2 in collaboration with Prof. Cattaneo, SISSA 3 in collaboration with Prof. Recanatini, Univ. of Bologna 4 in collaboration with Prof. Ciurli, Univ. of Bologna Publications: 1999 2000 2001 2002 Supplementary material Collaborations: SISSA : Prof. Vincent Torre, Biophysics Sector Prof. Antonino Cattaneo , Biophysics Sector Prof. Amos Maritan, Condensed Matter Theory Sector External Collaborations: Prof. Michele Parrinello, Department of Chemistry of ETH, Zurich and CSCS, Manno Prof. Gerd Folkers, Department of Applied Biosciences of ETH, Zurich, Prof. Ursula Roethlisberger, Department of Chemistry of ETH, Zurich, Prof. Mauro Giacca, International Centre for Genetic Engineering and Biotechnology, Trieste, Prof. Helmut Sigel, Institute of Inorganic Chemistry, University of Basel.

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Last revision: Sept. 2001

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