Atomistic modelling of the interaction between peptides and carbon nanotubes

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.

Acknowledgements

The authors gratefully acknowledge the computing facilities of the Centre for Scientific Computing, University of Warwick. ST thanks the ERASMUS scheme and the University of Warwick for hosting this project. TRW thanks Dr Kieran Lim and Professor Neil Barnett, School of Life and Environmental Sciences, Deakin University, Australia, for hosting a visit during which some of this work was completed.