You are here

Unsolved

The problem hasn't been solved

Verification

Category: 
ROSIE

Hi,

Can you please validate my email address  to access ROSIE via Github? 

I was granted an academic license (on July 3rd) from the University of Washington, but the software is for personal use. I can send you a copy of the license for verification.

domain: @outlook.com

Thank you!

 

 

Post Situation: 

How can I automate mutations with PyRosetta or other Rosetta software?

Category: 
PyRosetta

I need to create mutant peptides with Rosetta to use in Virtual Screening, the mutations need to be kinda ''random'' (not chosen directly by me) and, if possible, following an evolutionary bias (genetic algorithm). I'm really new at protein modelling and I have only used AlphaFold. Rosetta has many ways to use, and I'm kinda lost, should I use Rosetta Scripts or PyRosetta? Can I do this with both? I haven't found any tutorial that explains how to create mutant peptides following a genetic algorithm with rosetta :(  I don't know where to start.

Post Situation: 

Ab initio peptide design to use as ligands in docking

Category: 
PyRosetta

I need to create peptides to use them as flexible ligands in docking (DockThor platform). I'm new at pyRosetta so I've only seen 1 tutorial until now. I'm using the following code

import pyrosetta
from pyrosetta import *
from pyrosetta.toolbox import *
init()

peptide_sequence = 'insert peptide sequence'
pose = pose_from_sequence(peptide_sequence)

scorefxn = get_fa_scorefxn()

# define variavel score before relax
score_before_relax = scorefxn(pose)

Post Situation: 

Generating a new Vall database

Category: 
Fragment Generation

Hi, I've been looking through the fragment-picker application and my objective is to select fragments from the vall database such that only fragments that are 100% identical to the query fragments are selected. Since the probability of getting larger fragments, that are entirely identical to the query fragments, is low; I wish to create a newer updated vall database from more recent and bigger protein databases. Could someone guide me through achieving this task or point me to the required references?

Post Situation: 

Different results FastRelax pyrosetta vs rosetta_scripts

Category: 
PyRosetta

Hi everyone,

I want to relax a designed disulfide bond with FastRelax, but when I try to do it in Pyrosetta it seems like it gets no optimization at all. However, when I try FastRelax in rosetta scripts I get a good geometry. Could you please help me identify what I am missing in my Pyrosetta code?

Thank you!

Post Situation: 

Questions about gen_apo_grids

Category: 
Docking

Hi, everyone:

    I want to generate pos file for different scaffolds, and I find that gen_apo_grid can satisfy my needs. But there is a problem, if this option "-packstat:surface_accessibility"  is on, I can set the value of "-packstat:min_surface_accessibility". Whatever value I set for "-packstat:min_surface_accessibility", the output pos file does not change at all

Example Command Lines: 

Post Situation: 

Silent File Scores Missing: RNA Protein Complex Predition

Category: 
Nucleic Acids

Dear Community,

I am relatively unexperienced with Rosetta and am for the first time trying to run the Protein RNA Complex Prediction Tutorial, as described on the website and the readme file using the latest weekly Ubuntu release. So apologies if I did a newcomer mistake.

When running as described, I get an error that I need to add the option base bair steps to false, so I added

-bps_moves false

Post Situation: 

Compilation and Setting up Rosetta

Category: 
Compilation

Hello, I have had some problems with the compilation of Rosetta. I'm using Ubuntu 22.04.2 LTS. For compilation I used the release mode.

When I type: ./scons.py -j1 mode=release bin (OR) ./scons.py mode=release bin, I'm getting the following error:

 scons: Reading SConscript files ...

Post Situation: 

Pages

Subscribe to RSS - Unsolved