New algorithms and the physics of proteins

We review recent developments of modern simulation techniques that allow study of structural transitions and folding in peptides and small proteins. As one example for applications of these techniques, we study the helix formation in homopolymers. These investigations are then extended to research into the relation between helix–coil transition and folding in a simple artificial peptide. Finally, we present recent results on the 36-residue villin headpiece peptide HP-36 as an example for structure prediction of proteins with our techniques.