Applications
Computational chemistry is being applied to a wide variety of areas, in
particular its ability to predict chemical properties, such as:
- molecular structure
- reaction enthalpies
- dipole moments and infrared intensities
- vibrational frequencies
- reaction free energies
- relative acid constats
- reaction rates.
In addition, computational chemistry is widely applied in drug design in the
pharmaceutical industry, where it can allow the modeller to investigate
whether a molecule will bind tightly to an enzyme or receptor. In addition, it
is possible to assess whether a molecule will fit into an active site of an
enzyme, how well the molecule will bind, and, ultimately, to assess whether it
is possible to design the 'best' molecule.
