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

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Presentation transcript:

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

X-ray crystallography NMR spectroscopy

Molecular dynamics simulations Source: http://www.ch.embnet.org/MD_tutorial/

Free energy surface Source: http://www.lsbu.ac.uk/water/protein.html#fold

NMR chemical shifts sB0

CamShift chemical shift predictor  n Donor

Energy Source: http://www.ch.embnet.org/MD_tutorial/ dexp - dcalc

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

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