Difference between revisions of "FEP+ for GPCR"

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(Created page with "2/25/2021 Ying Yang Steps for setting up a FEP prediction for membrane protein * Equilibration of complex structure (with confident binding pose) * Force field builder ...")
 
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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 11:50, 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