QSAR - Cation-Pi interactions

Please help a novice. I am a neurologist who is trying to
learn to use computational chemistry for certain
applications in understanding drug action. I have been
experimenting with molecular dynamics to study the effects
of cations on the orbital energies of aromatic systems in
small molecules. Is this a valid approach? Is there a
superior approach? Are semi-empirical or ab initio, or DFT
methods capable/better for handling such "non-bonded"
interactions?

Sincerely,

GLJones, MD
Received on 2004-08-01 - 22:28 GMT