Why Molecular Modelling?
Nowadays in the development of new products in chemical and pharmaceutical industry computer simulation methods become more and more popular. The technical term CAMD or Molecular Modeling was established for all the different methods. CAMD stands for Computer Aided Molecular Design and is derived from CAD (Computer Aided Design). While an engineer uses CAD methods to develop new work pieces, cars, bridges etc., a chemist uses these novel and innovative CAMD methods to calculate molecular properties and structures with the help of his computer. As a result these computer simulations help to plan new lab experiments more effectively. The development time of new materials, active ingredients and pharmaceuticals is shortened drastically. The computer based calculations and the insights into microscopic-molecular dimensions of chemical processes decrease the development costs of new products and materials significantly.
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Application in industrial research
Many applications of Molecular Modeling methods are located in the field of Material Science. They support and facilitate the development of new
- Detergents (surfactants, emulsions)
- Additives
- Polymers
- Catalysts
- Varnish, adhesives, coatings
Another area of application of these methods is the field of Life Science, e.g. the development of new
- Pharmaceuticals through the simulation of Protein-Ligand-Complexes and 3D protein structures
- Radio pharmaceuticals
- Implants and implant coatings through the calculation of interactions between biomolecules and solid body surfaces
- Drug delivery systems
- Anti cancer drugs and agents for gene therapy through the calculation of DNA-ligand complexes
Important methods of Molecular Modeling
Currently four basic Molecular Modeling methods are available which differ in the size of the treatable system (number of atoms, molecules, etc.) and in the time scale of the dynamics of the chemical processes (femto seconds – seconds).
