Molecular Modeling Services Chemical Reaction Simulations...

Hybrid QM/MM reaction algorithms to predict potential disinfection byproducts (DBPs)... (based on dynamic molecular collision theory)

Animation: Reaction of two ozone (O3) molecules (red) with an organic compound adsorbed at on Wurtzite (zinc sulfide) surface. The organic undergoes hydrogen abstraction with formation of 1 oxygen + 2 peroxy radicals (HOx).

HOME PAGE

MEMBRANE MODELING

DRUG DISCOVERY