270146 UE Exercises in Theoretical Chemistry (2007W)

Content (language of instruction is german):
At the beginning of the quantum chemical part of the course basic functionalities
such as construction, representation and manipulation of molecules are practiced.
Based on semiempirical and ab initio calculations molecular orbitals and charge
distributions are analyzed and molecular geometries are optimized.
The normal modes of simple molecules are interpreted and energy profiles of
chemical rections are calculated.
The molecular mechanics part is about the fundamentals of molecular dynamics
and in particular about the molecular force field.
The composing potential terms are introduced and their application in molecular
dynamics are illustrated in MATHEMATICA. Finally, the geometry of an amino acid
as part of an oligopeptide and a protein is optimized and interpreted.
Trajectories will be produced with CHARMM and the visualization of the molecules
is done in VMD.