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Molecular Dynamics Simulation Of Adhesion Forces In A Dipalmitoylphosphatidylcholine Membrane

Author

Listed:
  • JUN YIN

    (State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China)

  • YA-PU ZHAO

    (State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China)

Abstract

Adhesion forces of Dipalmitoylphosphatidylcholine (DPPC) membrane in the gel phase are investigated by molecular dynamics (MD) simulation. In the simulations, individual DPPC molecules are pulled out of DPPC membranes with different rates and we get the maximum adhesion forces of DPPC membrane. We find that the maximum adhesion forces increase with pull rate, from about 400 to 700 pN when pull rates are from 0.001 to 0.03 nm/ps. We analyze the relationship between pull rate and adhesion forces of different origins using Brownian dynamics and notice that viscosity of solvent plays an important role in adhesion forces. Then we simulate the motion of a single DPPC molecule in solvent and it elucidates that the maximum drag force is almost linear with respect to the pull rate. We use Stokes' relation to describe the motion of a single DPPC molecule and deduce the effective length of a DPPC molecule. Conformational analyses indicate that the free energy variation of a DPPC molecule inside and outside of the DPPC membrane is an essential part of adhesion energy.

Suggested Citation

  • Jun Yin & Ya-Pu Zhao, 2007. "Molecular Dynamics Simulation Of Adhesion Forces In A Dipalmitoylphosphatidylcholine Membrane," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 14(04), pages 671-675.
    • Handle: RePEc:wsi:srlxxx:v:14:y:2007:i:04:n:s0218625x07010056
    DOI: 10.1142/S0218625X07010056
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