Y Cheng et al 2008 J. Phys. D: Appl. Phys. 41 055308 doi:10.1088/0022-3727/41/5/055308
Y Cheng1,2, G R Liu2,3, Z R Li3, C Lu1 and D Mi4
Show affiliationsCarbon nanotubes (CNTs) are outstanding novel materials that have great potential for a variety of chemical and biomedical applications. However, the mechanism of their interactions with biomaterials is still not fully understood, and more insightful research work is needed. In this work, we use the 2D hydrophobic-polar lattice model and the Monte Carlo simulation method to study the interactions between model peptides and CNTs. The energy parameters of the coarse-grained lattice model are qualitatively determined based on experimental data and molecular dynamics simulation results. Our model is capable of reproducing the essential phenomena of peptides folding in bulk water and binding to CNTs, as well as providing new insights into the thermodynamics and conformational properties of peptides interacting with nanotubes. The results suggest that both the internal energy and the peptide conformational entropy contribute to the binding process. Upon binding to the CNTs, peptides generally unfold into their denatured structures before they reach the lowest-accessible energy states of the system. Temperature has a significant influence on the adsorption process.
87.85.Qr Nanotechnologies-design
05.50.+q Lattice theory and statistics (Ising, Potts, etc.)
65.80.+n Thermal properties of small particles, nanocrystals, nanotubes
Issue 5 (7 March 2008)
Received 26 November 2007, in final form 17 January 2008
Published 14 February 2008
Y Cheng et al 2008 J. Phys. D: Appl. Phys. 41 055308
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