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Atomistic modelling of the interaction between peptides and carbon nanotubes
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Tomasio, Susana de Miranda and Walsh, T. R. (2010) Atomistic modelling of the interaction between peptides and carbon nanotubes. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, 09-14 Jul 2006. Published in: Molecular Physics, Volume 105 (Number 2-3). pp. 221-229. doi:10.1080/00268970701197445 ISSN 0026-8976.
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Official URL: http://dx.doi.org/10.1080/00268970701197445
Abstract
Interactions between single-walled carbon nanotubes (SWNT) and peptides are investigated. An existing polarizable force field, using distributed multipoles up to quadrupoles for the electrostatics, is modified to include a description of the non-bonded interactions between a SWNT and peptides. Adsorption energies and structures calculated with this potential are compared with data from electronic structure theory. Simulations of binding and non-binding peptide aptamers, as identified from experiment, are shown to agree with current experimental observations.
Item Type: | Conference Item (Paper) | ||||||||
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Subjects: | Q Science > QC Physics | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Journal or Publication Title: | Molecular Physics | ||||||||
Publisher: | Taylor & Francis Ltd. | ||||||||
ISSN: | 0026-8976 | ||||||||
Official Date: | 4 December 2010 | ||||||||
Dates: |
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Volume: | Volume 105 | ||||||||
Number: | Number 2-3 | ||||||||
Number of Pages: | 9 | ||||||||
Page Range: | pp. 221-229 | ||||||||
DOI: | 10.1080/00268970701197445 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Conference Paper Type: | Paper | ||||||||
Title of Event: | 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS) | ||||||||
Type of Event: | Conference | ||||||||
Location of Event: | Blaine, WA | ||||||||
Date(s) of Event: | 09-14 Jul 2006 | ||||||||
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