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Table 1 Details of several MD runs with and without restraints

From: Investigation of allosteric coupling in human β2-adrenergic receptor in the presence of intracellular loop 3

Run# Run Name Total time (ns) Restrained (Yes/No) Initial structure
1 MD1μs a 1000 No inactive crystal structure, 2RH1
2 MD1μs_cont1 500 No last frame of Run #1
3 MD1μs_cont2 500 No last frame of Run #1
4 rstr1 500 Yes initial frame of Run #1
5 rstr2 500 Yes initial frame of Run #1
6 rstr3 500 Yes frame @ 470th ns of Run #1
7 rstr4 500 Yes frame @ 470th ns of Run #1
8 MD500ns 500 No last frame of Run #7 (rstr4)
9 rstr5 500 Yes last frame of Run #1
  1. aThis run was performed prior to this work in Ozcan’s study [6]. The remaining runs #2 through #10 were based on the same system created for run #1