1. Computational prediction of three-dimensional protein structure from NMR chemical shifts Kai Kohlhoff Microsoft Research Summer School Cambridge July 2008

3. X-ray crystallography
NMR spectroscopy

4. Molecular dynamics simulations
Source:

5. Free energy surface
Source:

6. NMR chemical shifts
sB0

7. CamShift chemical shift predictor n
Donor

9. Energy
Source:
dexp - dcalc

11. Truncated PVO (PDB 1PVO)MD
CamShift-MD
Energy
Backbone RMSD (in Å = 0.1 nm)
Truncated PVO (PDB 1PVO)

12. Acknowledgements
Vendruscolo and Dobson group members Michele Vendruscolo Andrea Cavalli Paul Robustelli Xavier Salvatella Gian Gaetano Tartaglia Joerg Gsponer
Funding
Microsoft Research