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Revisions №58179

branch: master 「№58179」
Commited by: Vikram K. Mulligan
GitHub commit link: 「60a7a14b4718b00f」 「№804」
Difference from previous tested commit:  code diff
Commit date: 2015-09-23 16:33:43

Merge pull request #804 from RosettaCommons/vmullig/peptide_predict Adds a pilot app to predict structures of backbone-cyclized peptides This is basically one of my RosettaScripts converted to C++ and enhanced with tunable parameters that can't be adjusted easily in RosettaScripts without rewriting the script. Tasks completed: -- Add simple_cycpep_predict.cc in apps/pilot/vmullig. -- Read in sequence and build peptide. -- Cyclize. -- Circular permutation. -- Add constraints. -- Read native. -- Set omega and randomize mainchain torsions. -- GenKIC closure -- GenKIC filtering by rama and total hbonds. -- Added rama filter to GenKIC. -- Documentation for new rama filter. -- Integration test for new rama filter. -- Added scorefxn option to HbondsToResidue filter. -- Documentation for this option. -- FastRelax with high hbond strength of each GenKIC solution. -- FastRelax top GenKIC solution, updating cyclic O and H. -- Re-filter by total hbonds. -- De-permute (undo the cyclic permutation). -- Calculate RMSD to native. -- Dump pose and filter results. -- Repeat nstruct times. -- Add integration test. -- Add internal documentation.

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