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charge grid in rosetta ligand docking using rosetta script

Submitted by syntekabio2019 on Mon, 2022-01-17 23:53
Category: 
Docking

 

 Ho all

 Recently I'm trying to do protein-ligand docking with rosetta scripting interface

 what I want to do is to incorporate charge grid in rosetta script xml file as shown below

                 <SCORINGGRIDS ligand_chain="X" width="25" name="charge">
                        <ChargeGrid grid_name="charge" weight="1.0"/>
                </SCORINGGRIDS>
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Forums: 
Rosetta 3 - Applications

Global ligand docking with Rosetta script and PyRosetta

Submitted by tisozaki on Tue, 2021-12-14 17:16
Category: 
Docking

Hi all,

Is it possible to perform global ligand docking with Rosetta script not PyRosetta?

I found the tutorial for global ligand docking in PyRosetta. ( https://nbviewer.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/08.01-Ligand-Docking-XMLObjects.ipynb )

But, I could not find any explicit example for global ligand docking with only Rosetta script.

Thank you,

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Rosetta 3 - General

Rosettasurface in Pyrosetta 4

Submitted by Oaham on Mon, 2021-11-22 23:35
Category: 
Docking

Greetings,

    I would like to dock a small protein on a metal surface. It may be similar simulations which has done by Jeff Gray's group. But I found the code in surface_docking was written for pyrosetta 2 based on python 2.x . I have tried to transform the script to python3.. However, unknown errors appeared all the time.

    Can anyone tell me how to use these code in Pyrosetta4 (python3) or provide any detailed tutorial for surface_docking in Pyrosetta4? 

Thanks very much!

Hao

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PyRosetta - Applications

Problems with waters in CoupledMoves application

Submitted by Corvin on Tue, 2021-11-16 07:16
Category: 
Structure prediction
Docking
Small Molecules

Kind strangers,

I am writing you in a hope that the following problems will be resolved with your help.

I am trying to write such the XML-protocol for CoupledMoves, which will modulate the ligand interaction with (glyco)protein in water environment. Without water (ExplicitWater and following PackRotamerMover) it works fine. But with water molecules inclusion I face with multiple problems.

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Forums: 
Rosetta 3 - Applications

PIPER-FlexPepDock protocol file apply_ftresult.py missing

Submitted by diasmarieli on Thu, 2021-11-04 06:33
Category: 
Docking

Hello,

I've been trying to run the PIPER-FlexPepDock pipeline in both ways, following the steps in the documentation page (https://www.rosettacommons.org/docs/latest/application_documentation/docking/flex-pep-dock), and using the scripts in the "tools/peptide docking" folder. But both cases need the script "apply_ftresults.py" which doesn't exist in the source. Where can I get this script or any equivalent?

Thank you in advance.

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Forums: 
Rosetta 3 - General

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