Molecular Modeling and Dynamics

Molecular modelling is a scientific field of simulation of molecular systems. It represents the molecular structure numerically and simulating its behaviour with the equations of quantum physics. Basically, it provides a tool to visualize 3D structure and to analyse the properties and behaviour of the molecules on atomic level. It is widely used in drug designing to identify new lead compounds.

  • Steered molecular dynamics (SMD)
  • Potentials in ab-initio methods
  • Hybrid QM/MM
  • Potentials in ab-initio methods Hybrid QM/MM Protein

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