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different relaxed energy scores for one same protein structure

Category: 
Scoring

Hello everyone,

 

By chance, I tried several times relax module for one same protein structure.

I got all different relaxed energy socres.

Which score is representive for this protein structure?

 

And of two similar structures mutated by 1 or 2 different positions, which structure can have the better structure?

By what criteria did you think that?

Post Situation: 

PyIgClassify cannot renumber and label CDRs my Nanobody-Antigen complex for RabD

Category: 
Design

Hi,

I've been trying to use the Anibody Designer but i was unable to use PyIgClassify webserver to renumber and label the CDRs in my PDB file. I am also unable to get it to find CDRs in any antibody pdb file even thoughs its within the database. I would also like to find the schema for how the CDRs are marked within the text of the renumbered PDB file. Any help would be appreciated.

 

Thanks,

Will

Post Situation: 

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: 

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