Chapter 11: Molecular Dynamics Studies of the Interactions Between Carbon Nanotubes and Biomembranes
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Published:19 Jul 2010
E. J. Wallace and M. S. P. Sansom, in Molecular Simulations and Biomembranes, ed. M. S. P. Sansom and P. C. Biggin, The Royal Society of Chemistry, 2010, ch. 11, pp. 287-305.
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Molecular simulations can be used to explore possible of bionanotechnology applications of biomembranes. In this chapter we review the use of both atomistic and coarse grained simulations to explore interactions between carbon nanotubes (CNTs) and model biomembranes. Issues of parameterization of CNTs for simulations are of especial importance, and are likely to be an area of future methodological refinement. Simulations have been used to characterize the interactions of CNTs with detergent and lipid molecules, and with model lipid bilayers. Once embedded within a bilayer, CNTs may form transbilayer pores. Simulations have been used to explore the behaviour of water and ions in CNT pores, and to explore their potential as ‘nanosyringes' for injection across cell membranes.
