Molecular Modelling in the Design of Chemicals

With molecular modelling software the 3D geometrical structures of molecules and important application properties can be calculated by force field or quantum mechanical methods.

Useful practical applications are:
  • calculation of the wavelength of maximum absorbance which determines the colour of molecules
  • calculation of the molecular geometry of small molecules, or molecules as large as even proteins, helps to understand properties such as key-lock absorption mechanisms in the design of active ingredients in drugs.
3D simulation of the molecule indigo with the Java applet Jmol.
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