Difference between revisions of "FEP+ for GPCR"

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Steps for setting up a FEP prediction for membrane protein  
 
Steps for setting up a FEP prediction for membrane protein  
[[File:workflow_FEP.png|thumb|center|375px]]
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[[File:workflow_FEP.png]]
  
  

Revision as of 11:51, 26 February 2021

2/25/2021 Ying Yang

Steps for setting up a FEP prediction for membrane protein Workflow FEP.png


* Equilibration of complex structure (with confident binding pose) 


* Force field builder


* Flexible ligand alignment OR core constrain docking


* Create FEP maps


* write out the submission file; change host; submit on gimel5 via slurm