WiSe 2005/2006: Computersimulation biomolekularer Prozesse


  • Introduction to protein function, molecular dynamics
  • Protein structure, force fields, molecular dynamics algorithms
  • Molecular Dynamics simulation systems and special issues
  • Principal Components, Free energy calculations (I)
  • Free energy calculations (II), force probe simulations
  • Structure determination by NMR and x-ray scattering
  • Sequence alignment, homology modeling
  • Examples from Current research: Aquaporin, F-ATPase, Titin-Kinase


  • Introduction to Molecular Dynamics
  • Molecular Dynamics simulations of proteins
  • Principal components analysis
  • Free energy calculation
  • Protein structure determination by x-ray crystallography and NMR
  • Sequence retrieval, alignment and phylogenetic trees
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