WiSe 2004/2005: Computersimulation biomolekularer Prozesse


  • Protein structure, function, and sequence
  • Protein structure prediction, determination, and refinement
  • Molecular Dynamics Simulation: Method, Force Fields
  • Molecular Dynamics Simulation: Simulation system, special issues
  • Normal mode analysis (NMA), principal components analysis (PCA)
  • Free energy calculation: Perturbation and Thermodynamic Integration


  • Introduction to sequence analysis
  • Secondary and tertiary structure prediction
  • Protein structure determination by x-ray crystallography and NMR
  • Introduction to Molecular Dynamics
  • Molecular Dynamics simulations of proteins
  • Principal components analysis
  • Free energy calculation

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