Chemically Induced Phospholipid Translocation Across Biological Membranes
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Chemically Induced Phospholipid Translocation Across Biological Membranes. Andrey A. Gurtovenko, Olajide I. Onike and Jamshed Anwar Computational Biophysics Laboratory, Institute of Pharmaceutical Innovation, University of Bradford, Bradford, U.K.

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Chemically Induced Phospholipid Translocation Across Biological Membranes

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Chemically induced phospholipid translocation across biological membranes

Chemically Induced Phospholipid Translocation Across Biological Membranes

Andrey A. Gurtovenko, Olajide I. Onike and Jamshed Anwar

Computational Biophysics Laboratory, Institute of Pharmaceutical Innovation, University of Bradford, Bradford, U.K.

Sanan Eminov, Jacobs University, Bremen, 2009

Introduction to Biophysical Chemistry II

IoR : Prof. Mathias Winterhalter


Chemically induced phospholipid translocation across biological membranes

Different types of lipids used

DPPC - dipalmitoyl-phosphatidylcholine

DMPC- dimyristoyl-phosphatidylcholine

POPC - palmitoyl-oleoyl-phosphatidylcholine


Chemically induced phospholipid translocation across biological membranes

Experimental Method

  • MD simulation of single component phosphatidylcholine

  • lipid membranes in aqueous solution with 7 mol % DMSO.

  • Force-field parameters (Berger).

  • Water modulation (Bordat).

  • Lennard-Jones interactions were cut off at 1 nm.

  • Electrostatic interactions (Edwald).

  • Pressure 1 bar.

  • T. and P. constant.

  • Time step 2 fs.


Chemically induced phospholipid translocation across biological membranes

DMSO-induced lipid flip-flops


Chemically induced phospholipid translocation across biological membranes

DMSO-induced translocationprofile

  • 42500 ps, the highlighted lipid is far away from the water pore.

  • (B) 51400 ps, the lipid diffuses to the pore site and enters the pore.

  • (C) 56950 ps, diffusionaltranslocation of the lipid starts, this is accompanied by the overall lipid reorientation.

  • (D) 62150 ps, the lipid is still within the pore but its hydrocarbon chains are now oriented the same way as lipid chains in the

  • opposite leaflet.

  • (E) 65650 ps, the lipid enters the opposite leaflet; the translocation is accomplished.

  • (F) 76 750 ps, the lipid diffuses away fromthe pore site.


Chemically induced phospholipid translocation across biological membranes

Time evolution of flip-flopped

lipids


Conclusion

Conclusion

  • Temperature dependence of flip-flop.

  • The effect of the length of hydrocarbon

  • chain.

  • Flip-flop process with or without DMSO.


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