Computergestützte Biophysik I (WiSe 2007/2008)

1. Introduction to protein function, molecular dynamics
2. Protein structure, force fields, molecular dynamics algorithms, special issues
3. Molecular Dynamics simulation systems and special issues; structure determination and refinement
4. Monte Carlo, normal modes, principal components
5. Aquaporin, F-ATPase, titin kinase: examples from current research
6. Bio-Molecular Quantum Mechanics I: Hartree-Fock Theory
7. Bio-Molecular Quantum Mechanics II: Density Functional Theory

1. Introduction to Molecular Dynamics
2. Molecular Dynamics simulations of proteins
3. Protein structure determination by x-ray crystallography and NMR
4. Principal components analysis
5. Mechanism of water permeation and proton blocking in Aquaporins
6. Introduction to Electronic Structure Calculations using MOLPRO
7. Combining Molecular Dynamics with Electronic Structure Calculations methods