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Fix corrupted Backbone

Category: 
Design

Hello people,

I have a protein topology with a strange backbone (attached).

You can see that there is structure (several helices), but the backbone itself is not good enough to be able to do anything computationally with it, if ported into PyRosetta, PyRosetta it gets confused. So my question is how can I fix this backbone, nothing fancy just replace each position with Glycine or Valine or Alenine, but the proper ideal structure of the amino acid that will not result in clashed nor atoms occupying the same space?

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RestrictToRepackingRLT and PreventRepackingRLT

Category: 
Design
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How to specify a specific rotamer

Category: 
Design

I want Rosetta to use only a specific rotamer of Histidine that I have in a pdb when designing. Is there any way to do this? I have tried using SampleRotamersFromPDB but I am unsure how to provide the pdb and I get the following error:

I include this in the command line: -packing::unboundrot his_rotamer.pdb

Error messages were:

From line 12:

Error: Element 'SampleRotamersFromPDB': This element is not expected.

 

 7:             <ScoreFunction name="score" weights="ref2015"/>

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DDG_monomer application

Category: 
Design

Hello,

I am new in Rosetta. I would like to compare stability of the wild-type and mutated proteins using DDG_monomer. Since my protein is quite big I use the low resolution protocol for now. The results that I obtained look weird to me. Could you please tell me if they are supposed to be like this or I do something wrong?

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Icouldnot find DDMI protocol for design protein

Category: 
Design

Hello

I want to design my protein by Rossetta according to DDMI protocol that is used in article"computational design of PAK1 binding protein".In this article designing of protein PAK1 done by protocol DDMI in Rossetta version 2.1. but i could not find this protocol in Rossetta 3.0. Do this protocol exist in Rossetta 3.0 with different name or this protocol removed in Rossetta3.0?the command line of this protocol according to the article mentions below:

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Rosetta Script for ddg_monomer protocol 16

Category: 
Design

Hi all. 

I want to predict the effect of a point mutation in a protein stability. I have the .pdb crystal structure of the wild type.

After a literature search, I think this paper presents the most comprehensive study of different methods for this analysis DOI:10.1002/prot.22921. So I want to do the prediction using their protocol 16. I also found python code for this protocol here: https://github.com/Kortemme-Lab/ddg/tree/master/protocols/ddg_monomer_16.

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cyclization_type flag in simple_cycpep_predict

Category: 
Structure prediction
Design
Constraints

Dear Rosetta users or developers,

 

I'm trying to model small, cyclic peptides with the simple_cycpep_predict routine. While I explicitely asked for a terminal disulfide cyclization (using the flag -cyclic_peptide:cyclization_type terminal_disulfide), the output models are cyclized with a mainchain bond (the default n_to_c_amide_bond).

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