期刊
MOLECULAR PHYSICS
卷 105, 期 2-3, 页码 221-229出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701197445
关键词
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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.
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