FEP+ for GPCR: Difference between revisions
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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 18:50, 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