期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 10, 页码 2879-2885出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct9002493
关键词
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资金
- Research Grants Council of Hong Kong SAR [103907]
- Centre for Applied Computing and Interactive Media (ACIM)
We investigated the binding nature of three peptides (inactive NB1 and active B1 and 133) to single-walled carbon nanotubes (SWCNTs) using a density functional tight-binding (DFTB) method with an empirical van der Waals force correction. We show that the three peptides could be spontaneously adsorbed to the carbon nanotube (CNT) surface through. pi-pi and/or H-pi stacking at physisorption distances and the geometric and pi-electronic structures of SWCNTs remain basically undamaged upon the adsorption. We also investigated the diameter and chirality dependence of binding energies. The calculated results are consistent with experimental observation, and we found that aromatic residues, such as His and Trp, are the keys in determining peptide/CNT binding. In addition, our calculations predict that noncovalent modification of SWCNTs by the active peptides might increase the electron transfer capabilities of SWCNTs.
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