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MD simulations of peptides bound to ERα. (A) The dihedral angle about the χ1 bond reveals different conformations of staple residues 689 and 693 for peptides SRC2-SP1, SRC2-SP2 and SRC2-SP3. (B) The structural conformations of the γ-methyl substituted residue are shown for the last frame of the simulation. (C) The position of the staple shifts substantially during the course of the simulation for SRC2-SP1 and is relatively stable for SRC2-SP3.
