320083 VO Molecular Calculations&Molecular Modelling (2005W)

ECTS: 2.0
The lecture gives the basic principles of molecular modelling and molecular calculations. In an short introduction the physicochemical background of intramolecular transitions will be presented. The conformational analyses of organic molecules will be considered in detail, with regard to receptor ligand interactions. Empirical Force Field methods, ab initio and density functional methods will be described in a simple way. The theory of quantum chemistry will be mentioned only briefly, the applicability of the methods of molecular calculations will be discussed explicitly. Moreover, dynamical methods will be introduced, particularly molecular dynamics and dynamical Monte Carlo simulations. The treatment of energy hypersurfaces as well as various approaches for systematic and random conformational searches will be given.