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]] | [[File:workflow_FEP.png|thumb|center|750px]] | ||
Revision as of 18:51, 26 February 2021
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
* Flexible ligand alignment OR core constrain docking
* Create FEP maps
* write out the submission file; change host; submit on gimel5 via slurm