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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