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Building loop extensions in a membrane protein with Remodel

Category: 
Design
Scoring
Loop Modeling
Membrane

Hi All,

I was wondering whether Remodel is currently compatible with the RosettaMP framework? I have a designed membrane protein and I'm trying to alter the sequence of water-exposed loops, which involves a few insertions. I'm using Remodel to do this but haven't been able to run it using the franklin2019 scorefunction.

Here are the flags that I'm using:

Post Situation: 

LoopModeler mover unable to determine cut point

Category: 
Loop Modeling

I am attempting to update my group's GPCR loop modeling protocol to utilize the LoopModeler mover (rather than using the unmaintained LoopRelaxMover as we have been) and am running into errors regarding loop cut points. My XML file is as follows:

Post Situation: 

Problems with mpi version of antibody.linuxgccrelease

Category: 
Structure prediction

Dear all, 

When I run the "antibody.mpi.linuxgccrelease", like

     antibody.mpi.linuxgccrelease -fasta vhh.fasta -vhh_only | tee grafting.log

I always get the following strange information when the program approachs finishing and all grafted models have been produced:

Post Situation: 

The usage of antibody_H3.linuxgccrelease

Category: 
Structure prediction

Dear all,

I am trying to use the antibody utinity to modeling a camelid antibody (vhh). I used the antibody.linuxgccrelease to produce 10 relaxed models for this  vhh sequence. Then I moved to do the H3 modeling. The "antibody_H3.linuxgccrelease --help" command shows many options for the antibody_H3.linuxgccrelease. However, I am a bit confused about the antibody_H3.linuxgccrelease options.

Post Situation: 

mp_transform optimize with franklin2019 scoring

Category: 
Design
Scoring
Enzyme Design
Membrane

Hi All,

I am running some flexible backbone design on a transmembrane four-helix bundle heme protein via RosettaScripts. I'm finding that the membrane residue is moving a lot during design, and I have to optimize the embedding with mp_transform post-design to reposition the mem residue. I have a few questions about this:

Post Situation: 

Error with compilation of Rosetta_3.12 in a large computational cluster

Category: 
Compilation

Dear all,

I am trying to compilation of Rosetta_scr_3.12 (using gcc-7 as the compiler) in  large computational cluster with the following command:

    ./scons.py bin mode=release extras=mpi -j 24

 

I get the following error message:

Post Situation: 

RosettaAntibodyDesign: How can I run the protocol without allowing design?

Category: 
Structure prediction
Docking
Design

Hi there,

I am trying to use RosettaAntibodyDesigner without allowing any design elements of the protocol to occur. I understand 100% that this would remove the intended purpose and use cases of RAbD, however, I am trying to piecemeal a side-by-side comparison of a designed mAb (which works reat through this protocol) and a non-designed mAb. 

However, I would like to ensure that both my simulations are executred identially otherwise. (ie., loop flexibility in docking, etc).

Is there any way to runn RAbD while FIXing all the CDRs?

Post Situation: 

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