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Paramagnetic NMR


PCS-ROSETTA: Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

PCS-ROSETTA is a module of the famous protein structure prediction software ROSETTA. It uses the CS-ROSETTA protocol (Inclusion of Chemical Shifts for fragments selection) and add a PCS restraints used during the fragment assembly. PCS-ROSETTA shows for the first time the feasibility of protein structure determination with PCS as the only experimental effect. A detailed description of the software can be found in this publication: 

Christophe Schmitz, Robert Vernon, Gottfried Otting, David Baker, Thomas Huber (2012). Protein Structure Determination from Pseudocontact Shifts. Journal of Molecular Biology.
Article: [PDF] Supplementary material: [PDF]

You can download the power point presentation given at the East Coast Protein Meeting 2009 (and also at the MolecularModeling conference 2009).