Among the non-covalent schemes of functionalizing and solubilizing single-walled carbon nanotubes (SWCNTs) in aqueous systems, the use of reversible cyclic peptides (RCPs) has emerged as a promising platform for biotechnological applications. Their unique features make them not only an ideal SWCNT-dispersing agent but also a versatile biomolecule carrier. We propose structural modifications to the original RCP design for improving their function by incorporating m-aminobenzoic acid (MABA) units. Here we present our analysis of different energetic aspects of these modified molecules in their interactions with SWCNTs using all-atomistic molecular dynamics simulations.

Computational analysis of modifications to SWCNT-dispersing peptides

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.