Computational Techniques for Simulating the Interactions between Peptides and Carbon Nanotubes

Abstract

Although the outstanding properties of carbon nanotubes (CNTs) have triggered great interest of researchers to explore potential applications of CNTs, the mechanism of CNTs interacting with biomolecules still remains unclear. This thesis focuses on investigation of interaction mechanism between peptides and CNTs based on different levels of molecular description. Computational strategies adopting either atomic model or coarse-grained model are implemented. Based on the atomic model and molecular dynamics simulation, conformational changes of the peptide and energetics of the peptide-CNT interaction are analyzed. The physical mechanism involved in this process is then studied in detail from a microscopic view. Furthermore, a coarse-grained hydrophobic-polar (HP) lattice model performing Monte Carlo method is developed to observe the macroscopic properties of the adsorption of peptides onto CNT surfaces. The results obtained through this study provide valuable information on the potential applications of CNTs in the field of drug delivery, drug design and protein control.