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Structure prediction

How to restart RASREC run

Category: 
Structure prediction

Greetings.

I had a long RASREC run (with distance restraints) crash due to a stack overflow error. I'm reading that it is possible to restart the run and have it pick up where it left off with respect to decoys but do not know how exactly to do that without overwriting the existing batch files. What would be the command line for a proper restart in MPI mode (I'm working with a moab scheduler script)? Thank you!

 

 

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Rebuilding the structure from unknown residues

Category: 
Structure prediction

Hi,

I am trying to rebuild the structure from unknown residues (UNK). I have the corresponding EM map and sequence but the PDB file is missing some residues and rest is given as "UNK". I am trying to build an all-atom model using Rosetta. Please suggest as Rosetta does not accept any undefined residues. Any input is welcome.

 

Thanks

Sushree

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pKa prediction using the Rosetta scoring function

Category: 
Structure prediction

Dear collegues,

I`ve recently read an excellent publication on pKa prediction using the Rosetta scoring function (Kilambi & Gray Biophys J. 2012 10.1016/j.bpj.2012.06.044). However, it turned out that in the recent Rosetta distribution the pH_protocol.<exe> executable mentioned in the Supplementary materials of that paper is no longer available. I am aware of the ROSIE server, but the waiting list there is quite long and also I keep getting unknown errors with my files.

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Score Differences between Ab Initio Scoring and Rescore

Category: 
Structure prediction

I have a question about how atom coordinates are determined for predicted structures during the ab inito folding protocol and with the extraction of the PDB of the predicted structure from the output silent file.

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How to set up external C++ folding server

Category: 
Structure prediction

For many of the  Rosetta applications, I am required to connect to an external server to process my requests and handle the modeling and structure predictions.  How exactly am I  supposed to do this?  Is there a detailed tutorial on how to do this?  Or is it because I did not install PyRosetta correctly?  I am doing comparatve modeling/structure prediction.

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Structure-sequence alignment generation with selected PDB how?

Category: 
Structure prediction

Dear structure predictors,

For extracting an alignment with the best template I used HHPred.

Which than predicted a chain of a PDB which is not the best one, because it doesn´t contain an important N-terminal part of my target. 

I would like to use another chain of this PDB but HHPred doesn´t predict it.

Is there a possibility to have a sequence structure alignment between a defined PDB and my target protein sequence with same quality HHPred does?

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