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Rosetta params for taxol

Category: 
Structure prediction

I want to use RosettaCM for density guided homology modeling. My structure contains taxol and other ligands: GTP and GDP, but my /rosetta/main/database/scoring/score_functions/facts contains params files for just GTP and GDP but not taxol. I atatched my taxol.pdb file for reference. 

Thanks in advance. 

 

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Error with simple_cycpep_predict protocol while using a native pdb file

Category: 
Structure prediction

Hello Rosetta devs,

 

I'm not sure that this is the right place to post a bug. If not, please let me know where to post.

 

I compiled both Rosetta 3.10 (and then 2019.07 release), and faced the following error when trying to predict cyclic peptides with terminal disulfide bonds using the simple_cycpep_predict protocol.

To be more specific, my peptide has a non-terminal CYS residue at the C-term, and I was using the

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Abinitio the Broker protocol

Category: 
Structure prediction

Hello everyone,

I am reading about the Abinitio protocol to see how I can include a checkpoint file in the Abinitio flags, but i could not find any information on how to input a checkpoint file. so this is my question:

  • can I input a checkpoint file into Abinitio? if i can what is the flag     -in:file:  ?

 

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ProteinInterfaceDesign algorithm questions

Category: 
Design

Hello, I am using the following protocol, modified from the design raf-rac interface demo, to design a protien protein interface. I ran 2 designs in parallel using nstruct = 1,000 and ran SequenceProfile.py to analyze and found that the results were the same for each. Therefore I wondering exactly how the sequence space is "randomly" searched to identify mutations and how likely these mutations will be to give a more favorable interface in vitro.  Thanks in advance

        </SCOREFXNS>

        <FILTERS>

Post Situation: 

make_fragments.pl

Category: 
Fragment Generation

Hi everyone,

           I wanted to let you know about a bug that I was able to fix. if you use the make_fragments.pl in the /rosetta/tools/fragments/ folder it calls another script install_dependencies.pl it calls an online script update_blastdb.pl which in the install_dependencies.pl is at this url:

 

https://www.ncbi.nlm.nih.gov/blast/docs/update_blastdb.pl

 

it returns a 404 error. 

 

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why two packing setting return different energy?

Category: 
PyRosetta

Hello everyone, 

recently, i doing the Exercises of workshop6, but i found i was confused about the packing and design in rosetta...

Anybody can help to figure out why the two setting method of PACK (def pack1 and def pack2) return different energy?it should be the same as i think!

if i run pack1 followed by pack2, then it return the same(lower) energy. it seens that the design energy is not optimized. so should i set another packing after the design? 

thanks if anyone can help.

 

MY CODE: 

Post Situation: 

Error with etable_atom_pair_energies()

Category: 
Scoring

I am new to Pyrosetta and programing and I am learning how to use Pyrosetta. So when I was practicing scoring with Workshop #3 bullet point 5, I came across a error, and I have no idea what's wrong with.

Here is what I did. 

r1 = pose.residue(24)

r2 = pose.residue(20)

a1 = r1.atom("N")

a2 = r1.atom("O")

etable_atom_pair_energies(a1, a2, scorefxn)

Post Situation: 

Error when using "generate_resfile_from_pose" function

Category: 
Design

hello every one,

I am learning how to use pyrosetta, when i study the workshop6, i meet a problem about generate_resfile_from_pose function.

 

My code:

from pyrosetta import *
from pyrosetta.toolbox import generate_resfile_from_pdb, generate_resfile_from_pose, mutate_residue
pose = pose_from_pdb('ref.pdb')
pymover.apply(pose)

# scoring
score = create_score_function("ref2015")

generate_resfile_from_pose(pose, 'pose.resfile')

 

 

the error returns to me:

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about deNovoProteinMimeticsGen2

Category: 
PyRosetta

Good morning everyone~ 

Recently, I had read the paper entitled "De novo design of potent and selective mimics of IL-2 and IL-15”

And I am very interesting in it, and I want to learning how to performing it in using pyrosetta. 

However, in the Code availability section, I can not find any information about the submodule 

Post Situation: 

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