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Molecular Modelling in the molecular 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 even proteins which helps to understand key-lock absorption mechanisms. For design of active ingredients in drugs.
3D simulation of the molecule indigo with the Java applet Jmol.
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