Encapsulation of biomolecules inside a carbon nanotube (CNT) has attracted great interest because it could enable the delivery of nanoscale pharmaceutical drugs with CNT-based devices.Using a 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 a CNT.The van der Waals attraction between the HRIPs and the CNT and the root-mean-square deviation are used to analyse the evolution of the encapsulation.It is found that the interaction between the HRIPs and the CNT is the main driving force for the encapsulation process,which does not cause an obvious conformationai change to the HRIPs.