Computational prediction of threedimensional protein structure from NMR chemical shifts Kai Kohlhoff

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Computational prediction of three-dimensional
protein structure from NMR chemical
shiftsKai KohlhoffMicrosoft Research Summer
School CambridgeJuly 2008
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X-ray crystallography
NMR spectroscopy
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Molecular dynamics simulations
Source http//www.ch.embnet.org/MD_tutorial/
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Free energy surface
Source http//www.lsbu.ac.uk/water/protein.htmlf
old
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NMR chemical shifts
sB0
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CamShift chemical shift predictor
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Energy
Source http//www.ch.embnet.org/MD_tutorial/
dexp - dcalc
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MD
CamShift-MD
Energy
Backbone RMSD (in Å 0.1 nm)
Truncated PVO (PDB 1PVO)
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Acknowledgements
Vendruscolo and Dobson group membersMichele
VendruscoloAndrea CavalliPaul
RobustelliXavier SalvatellaGian Gaetano
TartagliaJoerg Gsponer Funding Microsoft
Research