Final report :LDRD project 84269 supramolecular structures of peptide-wrapped carbon nanotubes. Page: 4 of 33
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Abstract
Carbon nanotubes (CNT) are unique nanoscale building blocks for a variety of materials
and applications, from nanocomposites, sensors and molecular electronics to drug and vac-
cine delivery. An important step towards realizing these applications is the ability to con-
trollably self-assemble the nanotubes into larger structures. Recently, amphiphilic peptide
helices have been shown to bind to carbon nanotubes and thus solubilize them in water.
Furthermore, the peptides then facilitate the assembly of the peptide-wrapped nanotubes
into supramolecular, well-aligned fibers. We investigate the role that molecular modeling
can play in elucidating the interactions between the peptides and the carbon nanotubes in
aqueous solution. Using ab initio methods, we have studied the interactions between water
and CNTs. Classical simulations can be used on larger length scales. However, it is dif-
ficult to sample in atomistic detail large biomolecules such as the amphiphilic peptide of
interest here. Thus, we have explored both new sampling methods using configurational-
bias Monte Carlo simulations, and also coarse-grained models for peptides described in the
literature. An improved capability to model these inorganic/biopolymer interfaces could
be used to generate improved understanding of peptide-nanotube self-assembly, eventually
leading to the engineering of new peptides for specific self-assembly goals.4
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Rempe, Susan L.; Frischknecht, Amalie Lucile & Martin, Marcus Gary. Final report :LDRD project 84269 supramolecular structures of peptide-wrapped carbon nanotubes., report, January 1, 2006; United States. (https://digital.library.unt.edu/ark:/67531/metadc874875/m1/4/: accessed April 19, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.