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

doi:10.1088/1674-1056/21/8/083103

Abstract 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.

Keywords: molecular dynamics simulation drug delivery peptide-CNT interaction spontaneous encapsulation conformational change

Received: 15 December 2011
Revised: 11 January 2012
Accepted manuscript online:

PACS:	31.15.xv	(Molecular dynamics and other numerical methods)
	87.15.H-	(Dynamics of biomolecules)
	87.10.Tf	(Molecular dynamics simulation)
	87.15.hp	(Conformational changes)

Fund: Project supported by the Natural Science Foundation of Shandong Province of China (Grant No. ZR2011AL010) and the National Natural Science Foundation of China (Grant Nos. NSFC-10974078 and NSFC-11174117).

Corresponding Authors: Yang Chuan-Lu
E-mail: yangchuanlu@263.net

Cite this article:

Chen Bao-Dong (陈保栋), Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Ma Xiao-Guang (马晓光 ) Dynamic mechanism for encapsulating two HIV replication inhibitor peptides with carbon nanotubes 2012 Chin. Phys. B 21 083103

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

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