Cholesterol Translocation in a Phospholipid Membrane

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Presentation transcript:

Cholesterol Translocation in a Phospholipid Membrane Amit Choubey, Rajiv K. Kalia, Noah Malmstadt, Aiichiro Nakano, Priya Vashishta Biophysical Journal Volume 104, Issue 11, Pages 2429-2436 (June 2013) DOI: 10.1016/j.bpj.2013.04.036 Copyright © 2013 Biophysical Society Terms and Conditions

Figure 1 Snapshots of a translocating CHOL molecule (headgroup is red and ring/tail structure is cyan) surrounded by DPPC molecules. For clarity, other CHOL and water molecules are not shown here. Panels (a–c) show CHOL translocation from the UL to the LL. These snapshots were taken at time t = 166, 173, and 189 ns. Panel (d) shows how the tilt angle (angle between the bilayer normal and the line joining atoms C5 and C21 in a CHOL molecule; see Fig S1) changes with time. Panels (e–g) are snapshots of the same CHOL molecule at t = 13407, 13412, and 13418 ns, respectively. These snapshots show translocation from the LL to the UL. Panel (h) shows changes in the CHOL tilt angle with time. Biophysical Journal 2013 104, 2429-2436DOI: (10.1016/j.bpj.2013.04.036) Copyright © 2013 Biophysical Society Terms and Conditions

Figure 2 (a) The number of CHOL molecules in the upper (red squares) and lower (blue circles) leaflets as the simulation progressed. (b) A histogram of total translocation times for the 24 flip-flop events we observed in 15 μs. Biophysical Journal 2013 104, 2429-2436DOI: (10.1016/j.bpj.2013.04.036) Copyright © 2013 Biophysical Society Terms and Conditions

Figure 3 A pair of CHOL molecules (headgroups are red and ring/tail structures are cyan) translocating almost simultaneously from the UL to the LL. Snapshots (a–d) were taken at time t = 4340, 4385, 4465, and 4505 ns, respectively. Biophysical Journal 2013 104, 2429-2436DOI: (10.1016/j.bpj.2013.04.036) Copyright © 2013 Biophysical Society Terms and Conditions

Figure 4 Time evolution of order parameters for DPPC molecules in the upper (red squares) and lower (blue circles) leaflets. Biophysical Journal 2013 104, 2429-2436DOI: (10.1016/j.bpj.2013.04.036) Copyright © 2013 Biophysical Society Terms and Conditions

Figure 5 Potential energy of a flip-flopping CHOL molecule as a function of time. The potential energy barrier is ∼100 KJ/mol. The inset shows the cholesterol molecule (headgroup is red and ring/tail structure is cyan) in the middle of the bilayer. Biophysical Journal 2013 104, 2429-2436DOI: (10.1016/j.bpj.2013.04.036) Copyright © 2013 Biophysical Society Terms and Conditions

Figure 6 (a and b) are density and stress, Π(Z), profiles, respectively, across the bilayer at time t = 15 μs. Membrane midplane is at Z = 0. Biophysical Journal 2013 104, 2429-2436DOI: (10.1016/j.bpj.2013.04.036) Copyright © 2013 Biophysical Society Terms and Conditions