Introduction to molecular modelling

Today, computer simulations for molecules and systems of molecules often complement or replace experimental investigations and become an integral part of the chemist's "tool box". The course describes, from theta user's perspective, the computational modeling of both small and large systems, such as proteins, DNA, or ligand-receptor complexes, under real conditions (aqueous solution, finite temperatures) with the help of molecular mechanics combined with molecular dynamics and Monte-Carlo methods. Applications e.g. in drug design are discussed. The methods and concepts are illustrated by extensive computer exercises.