WiSe 2005/2006: Computersimulation biomolekularer Prozesse
Lectures
- 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
Practicals
- 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