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. Author manuscript; available in PMC: 2012 Dec 7.
Published in final edited form as: ChemMedChem. 2010 Sep 3;5(9):1594–1608. doi: 10.1002/cmdc.201000175

Figure 4.

Figure 4

Interhelical interaction energies of MembScream. E-polar energy of each transmembrane (TM) was calculated and plotted radically outward in kcal/mol. In the plot of Scream E, 0 is the lowest Scream E, while the others are the relative E compared with the lowest one. Energetically preferred angles of the rUT2R were 30° of TM4, 60° of TM5, −30° for TM6 and 0° for other TMs 2, 7, 1, and 3 at the first round. Optimizing the rotations starting with TM4 at 30 ° and TM5 at 60° led to 0° preference for TM6 and other four TMs. The interhelical energy of the new structure with 30° for TM4 and 60° for TM5 was reexamined twice for conformation. Resetting TM4=30° and TM5=60° as 0, the third round let to 0 angles for all TM helixes (in pink circles) as the energetically favorable helix orientation by E-polar.