Molecular Modelling and Dynamics

Molecular modelling involves the hypothetical and computational procedures which are used to mimic the behaviour of macromolecules. Molecular modelling techniques are used in various fields some of which are drug design, computational chemistry, materials science and computational biology. These methods are used for studying and understanding the properties of the molecules. One of the major applications of molecular modelling is molecular simulation. This is the technique which uses powerful lculatiocomputers to simulate the interactions between atoms and to understand the properties of materials. Such simulations involve methods that range from very detailed quantum mechanical cans on atoms to coarse-grained classical dynamics of large groups of molecules on a timescale of milliseconds or longer.

  • 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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