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Welcome to IGC

The group for computer-aided chemistry has as major research interest the development of methodology to simulate the behaviour of biomolecular systems [06.16]. By testing the developed methodology to biomolecular systems of practical interest, for which ample experimental data are available, deficiencies of current methodology can be identified and new ideas emerge. Simulation of biomolecular systems per se leads to enhanced insight into biomolecular processes at the atomic level, which is often inaccessible to experimental probes. The applications carried out in the group thus serve a dual goal: method development and understanding of biomolecular processes at the atomic level. Below we briefly sketch the past and ongoing research of the group.

The research group has a long record of methodological contributions and applications in the field of biomolecular simulations, in particular molecular dynamics (MD) simulation. We distinguish four aspects:

  • Algoritm developments
  • Software development
  • Force field development
  • Application

The major contributions and broad areas of applications with limited references can be found under Research. All four aspects of computer simulation of biomolecular systems are to be further investigated and developed in the next years.

The three classical computational chemistry groups in the Laboratory of Physical Chemistry are :

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