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location of define_interface.py

Category: 
Design

Hello,

I am following the protein design steps presented in the Dr Mieler lab. One of the steps is to generate resfile with  define_interface.py script. I checked my rosetta/tools/protein tools/scripts path, but there is not such a file. Where can I find this script?

Thank you

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Help with filtering (Rosetta scripts)

Category: 
Design

Hello

I'm running running a pilot ROSETTA script to get the GreedyOptMutation mover with the ddg filter to work. But I get this error message;

ERROR: ERROR: No acceptable mutations found. All possible mutations failed at least one filter!

Any ideas on how to get the filter to allow trajectories with mutations that improve ddG and increases affinity between the 2 proteins contained in the .pdb?

My .xml looks like this:

 

<ROSETTASCRIPTS>

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RosettaRemodel gives no increased output when setting higher -num_trajectory

Category: 
Design

I am trying to design a helical linker between two strongly interacting subunits that connects their termini using RosettaRemodel.

I am running remodel with the following flags in mpi mode and get the desired output (around 2-4 structures with -num_trajectory 32). However when I increase -num_trajectory to e.g. 1000 I still get only around 2-4 strucures out (named 1.pdb 2.pdb ...). while computation time increases drastically.

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Pepspec Anchor Dock

Category: 
Design

Good evening, I want to use the pepspec anchor dock application and I am using the following flags file:
-ignore_unrecognized_res
-pepspec :: no_prepack_prot
-pepspec :: anchor_type PRO
-pepspec :: prep_align_prot_to input / 1CKA.nopep.pdb
-s input / 1CKA.nopep.pdb
-pepspec :: ref_pdb_list input / homol.pdblist
-restore_pre_talaris_2013_behavior
-score :: weights pre_talaris_2013_standard.wts
-pepspec :: soft_wts soft_rep.wts
-pepspec :: interface_cutoff 6
-pepspec :: n_dock_loop 1

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multi state protein design

Category: 
Design

Hello,

I have an enzyme and I want to optimize its sequence to increase its binding to one protein and decrease its binding to another protein at the same time. I recently attended Rosetta workshop and learn about multi state protein design which can be used to increase affinity of an antibody to its ensemble of antigen, but I am not sure whethe it is applicable to my case. I would appreciate any suggestions.

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Number of max allowed mutations from WT sequence

Category: 
Design

Hi folks,

I wonder if there is a way to constrain the number of maximal allowed mutations from the input sequence when doing a regular backbone-fixed design or a backbone-flexible design. For example, I only want the designed sequences away from the wild-type sequence by 5 residues at most (i.e. including 5, 4, 3, 2, and 1 mutations). Many thanks!

Kurt

 

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

Category: 
Design

Hi Everyone! Rosetta_scripts newby here.

I am modeling a loop with Rosetta scripts. I have managed to run mover 'SetTorsion' and get results as expected. However when I use  'RandomizeBBByRamaPrePro', I get the following error:

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

Is perhaps this mover only on the dev version? I am using Rosetta3.9.

Thanks to all!

Best

Noelia

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RosettaAntibody3 is failing with "Error: no input sequences were specified!"

Category: 
Structure prediction
Design

Hi all,

I am tryig to use RosettaAntibody3 to build a homology model for my antibody sequence. I am following the protocol workflow outlined in detail here: https://www.rosettacommons.org/docs/latest/application_documentation/antibody/antibody-protocol. The only difference is that I am modleing a VHH (heavy chain only antibody).

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how to know the precedure of solving a actural bio problem? like interface design?

Category: 
Design

hi 

im a doctorial student in the learning process of rosetta scripts

and i was to solve a problem like i got to design a protein complex A0_B0 with known structure and known complex of A1_B1 A2_B2 all Bi are homologs

i need to design a binder A0 that binds to B0

but I just dont know how

and a teacher told me that i needed to manually docking B0 to like a1

and to use fastdesign,fastrelax, to use taskops of layerdesign,limitaromachi2,PruneBuriedUnsats,and filters like BuriedUnsatHbonds

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