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X-ray crystallography

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/.

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X-ray crystallography

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  1. Computational prediction of three-dimensional protein structure from NMR chemical shiftsKai KohlhoffMicrosoft Research Summer School CambridgeJuly 2008

  2. X-ray crystallography NMR spectroscopy

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

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

  5. NMR chemical shifts sB0

  6. Donor n  d CamShift chemical shift predictor

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

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

  9. Acknowledgements Vendruscolo and Dobson group membersMichele VendruscoloAndrea CavalliPaul RobustelliXavier SalvatellaGian Gaetano TartagliaJoerg Gsponer Funding Microsoft Research

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