FEP+ for GPCR: Difference between revisions

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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]]




  * Equilibration of complex structure (with confident binding pose)  
  * Equilibration of complex structure (with confident binding pose)  
  * Force field builder
  * Force field builder
  * Flexible ligand alignment OR core constrain docking
  * Flexible ligand alignment OR core constrain docking
  *
 
 
  * Create FEP maps
 
 
* write out the submission file; change host; submit on gimel5 via slurm

Revision as of 18:50, 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