1 / 12

Predicting Protein 3D Structure from NMR Shifts: Computational Approach

Learn how to predict protein structure using NMR chemical shifts through computational methods such as CamShift and molecular dynamics simulations. Discover the free energy surface and tools for accurate prediction in this tutorial.

friedel
Download Presentation

Predicting Protein 3D Structure from NMR Shifts: Computational Approach

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related