Originally Posted by akgrimme, QMC forum
Chemistry;
- calculations on model system for catalysts provide inside into catalysis
and help to design better catalysts; very important for the chemical industry,
therefore very important for our everyday life.
(A model system is a system where one leaves out all parts of minor importance
and takes into account only the very important regions of a molecular system.)
Biology;
- calculations on model systems for active sites of proteins
provide insight into biological processes;
one should keep in mind, that the theoretical background of e.g.
nowadays folding simulations are models often based on so called force fields
which are empirically fitted to specific classes of molecules
and therefore will not give good results for completely different systems;
quantum chemistry can help to greatly improve models like these.
Medicine;
- modelling of pharmaceuticals and there reactivity (e.g. host/guest systems)
provides insight on how these compunds operate and can give at least
good starting points for further research.
Material science;
- the molecular dimension becomes more and more important for compound development (e.g. nanoscience),
therefore modelling of such systems will become more and more important in the future.
After all I think, if you want to further develop fundamental theoretical models for biology and medicine you have to go from physics to chemistry to biology and further to medicine and here one very important point to start with is the application of physics to chemistry (this is Quantum Chemistry!), as in many parts (of course not all!) biology is based on chemistry and medicine on biology.
