Dynamic mechanism for encapsulating two HIV replication inhibitor peptides with carbon nanotubes

Encapsulation of biomolecules inside carbon nanotube (CNT) has attracted great interest because it could provide possibility to delivery nanoscale pharmaceutical drug with CNT-based devices. Using molecular dynamics simulation, we investigate the dynamic process by which human immunodeficiency virus (HIV) replication inhibitor peptides (HRIPs) are encapsulated in a water solution contained inside CNT. The van der Waals attraction between HRIP and CNT and the root-mean-square deviation are used to analyse the evolution of the encapsulation. It is found that the interaction between the HRIP and the CNT is the main drive force for the encapsulation process and the encapsulation without causing obvious conformational change of the HRIPs.