You are here

Affinity optimization with GreedyOptMutationMover

1 post / 0 new
Affinity optimization with GreedyOptMutationMover
#1

Hello

Can someone please give an example of a simple xml file and commandline for running the GreedyOptMutationMover to optimize the affinity of an interface of 2 proteins in a PDB file by mutation residues in a sequence of one of the proteins? The protein being mutated is relatively stable but the mutations are in a loop. What taskoperators and additional movers (repacking or backrub?) are necessary for doing this and reporting the change in ddG?

Thanks!

Category: 
Post Situation: 
Thu, 2020-05-07 08:29
wentlewi