title: Quantum Mechanical Quantification of Weakly Interacting Complexes of Peptides with Single-Walled Carbon Nanotubes.
abstract: We investigated the binding nature of three peptides (inactive NB1 and active B1 and B3) 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 π-π and/or H-π stacking at physisorption distances and the geometric and π-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.
authors.affiliation: Centre of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China, MedChemSoft Solutions, P.O. Box 5143, Wantirna South, VIC 3152, Australia, and College of Chemistry, Sichuan University, Chengdu 610064, China.
authors.forename: Wenjie
authors.initials: W
authors.lastname: Fan
authors.affiliation: Centre of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China, MedChemSoft Solutions, P.O. Box 5143, Wantirna South, VIC 3152, Australia, and College of Chemistry, Sichuan University, Chengdu 610064, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Zeng
authors.affiliation: Centre of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China, MedChemSoft Solutions, P.O. Box 5143, Wantirna South, VIC 3152, Australia, and College of Chemistry, Sichuan University, Chengdu 610064, China.
authors.forename: Ruiqin
authors.initials: R
authors.lastname: Zhang