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. Author manuscript; available in PMC: 2018 Jun 28.
Published in final edited form as: Phys Chem Chem Phys. 2017 Jun 28;19(25):16806–16818. doi: 10.1039/c7cp01921a

Figure 1.

Figure 1

Structures of all-atom DPPC lipid (left), cardiolipin (middle), and cholesterol (right) molecule highlighting positions of the atoms (in transparent spheres) used for definition of local director vector (yellow) definitions. For all-atom systems, the following set of atoms (in CHARMM36 force-field notations) are used: for standard two-tail phospholipids, the director vector connects the center of mass (COM) of the head-group region (defined by P, C2, C21, C22, C23, C31, C32, C33 atoms) to the COM of the last three terminal carbons in each lipid tail. For cardiolipin, the director vector joins the COM of the two phosphates (P1 and P3 atoms), the two carbon atoms attached to each of the PO4 moieties (C1, C3, C11, C31 atoms) and the central carbon atom connecting them (C2 atom), and the center of mass of the last three carbon atoms of all four chain. For cholesterol, the director vector connects C3 and C17 atoms on the ring.