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Docking an iron atom to a peptide

Hi All,

This is my first post to the form. I'm a new user to Rosetta.

I am using the ligand_docking application to dock an Fe(III) atom to a protein structure, and am running into difficulty. A few questions:

1. Is ligand_docking appropriate for docking a single atom to a protein molecule?

2. If ligand_docking is appropriate, what is the best way to do it? When I try to use the 1_setup.sh script produced by arls.py to set up a ligand docking run, it complains that I need to have at least 3 atoms in the Mol2 file used to define the ligand (the Fe atom).

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Relax protocoll short pdb of AAA petide

I have used Modeller to to produce linear peptide. When I refine the linear peptide using relax protocol an peptide with for instance AAA is shorted to AA. How do I prevent this from happening. I am using relax.linuxgccrelease -database /home/knut/rosetta/rosetta_database -in:file:native $f -out:prefix relaxed_ -out:nstruct 1 this command with these options.

Knut J

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is the RosettaNMR protocol available in Rosetta 3.x?

Hi all users of Rosetta,
I am a yung PhD student and is first time approach to Rosetta. I need to use RosettaNMR for my research program to include NOE RDC PCS in Rosetta calculation. But I noted that RosettaNMR is available only on Rosetta 2.x. Hence I ask you if in Rosetta 3.x is also possible include RDC data, because I found only c++ class to manage NOE and dihedral data.

Thanks.

Best regard.

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Using rosetta 3 to make a fragment library and then use it to model loop of a protein structure

Hi,

I want to know how to generate a fragment library for rosetta ... The method given in the documentation is not the one I want as , I want to retreive fragments of 8 or above residues taken from pdb consisting the loop regions of various proteins not on the basis of any resembling sequence.. Also I want to know what's the structure of this file consisting the fragments (means what does the last 4 columns tell)

1bvy F 24 L E -111.045 104.882 178.947 0.947 12.265 16.922 3 0.000 P 1 F 1

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ROsetta installation on windows

Hi all,

I am new to rosetta and I tried installing rosetta on windows 7 ... First I installed scons using scons-2.0.1.win32.exe file downloaded from scons website... after that I tried using the command -> scons bin mode=release
in cygwin but its saying that the command not found ... I already added the location of scons to environment variables

Pls help

BHARAT

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Executing the mc simulation of polyalanine fragment

Hi,

I am trying to run the monte carlo simulation of a polyalanine fragment given in the tutorial .. After typing the whole script in notepad and saving with .py extension and after ruuning on xterm window I am getting the following error ...

In [41]: ipython mc.py
------------------------------------------------------------
File "", line 1
ipython mc.py
^
SyntaxError: invalid syntax

Can anybody let me know how do I have to run such scripts or how to execute that tutorial

----
BHARAT

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Symmetric local protein docking

Hi.

I installed Rosetta2.3 and I'm trying to use it for local docking of protein complexes witn Cn symmetry.
For my first try, I'm trying to refine the solved trimer with PDB code 1QU9

I tryied to follow the instructions in http://www.rosettacommons.org/guide/Symmetrical%20Docking ,
and these were my steps:
1. I downloaded the file 1qu9.pdb
2. prepaking:
rosetta.release aa 1qu9 _ -dock -s 1qu9 -prepack_full -quiet -ex1 -ex2aro_only
3. symmetric local docking:

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De novo loop modeling using pyrosetta

I want to model loop regions for an already solved structure of my protein. I want to replace the loop regions with new loop segments which are longer in size than the original ones present in the structure + the sequence of the loop should also be different. I want to know whether this can be achieved by using the pyrosetta suite and if so .. how can it be done..

Regards
-----------
Bharat

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energy minimization of loop only

Hi,

Is there a way of energy minimizing a loop while keeping the rest of the protein fixed using any of the Rosetta apps?

I don't want to do full scale CCD loop remodelling - just a simple energy gradient minimization or similar small scale relaxation of a loop conformation I already have. In the relax app there seems to be an option called -constrain_relax_segments but it doesn't seem to do what I want. I also don't think I want to do backrub moves either as I just want to find a local minimum.

thanks again for all the help!

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