Numerical simulations from first principles allow one to determine accurately the static and dynamical properties of solids, liquids and disordered systems. Progress in the algorithms combined with the power of parallel computing has dramatically increased the size of systems currently accessible, which now approaches that relevant for biologically interesting systems. In this lecture, two applications of density functional theory and ab-initio molecular dynamics calculations to biological systems will be presented: i) the investigation of the interactions between the anticancer drug cisplatin (cis-diamminedichloroplatinum [II]) and DNA, its molecular target in the cell and ii) the modeling of self-assembling peptide nanotubes in the crystal phase.
Dr. Paolo Carloni
IBM Research Center
Zurich Research Laboratory
Switzerland
