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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 83103-083103.doi: 10.1088/1674-1056/21/8/083103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

陈保栋, 杨传路, 王美山, 马晓光

School of Physics and Optoelectric Engineering, Ludong University, Yantai 264025, China

收稿日期:2011-12-15 修回日期:2012-01-11 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
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).

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

Chen Bao-Dong (陈保栋), Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Ma Xiao-Guang (马晓光 )

School of Physics and Optoelectric Engineering, Ludong University, Yantai 264025, China

Received:2011-12-15 Revised:2012-01-11 Online:2012-07-01 Published:2012-07-01
Contact: Yang Chuan-Lu E-mail:yangchuanlu@263.net
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: molecular dynamics simulation, drug delivery, peptide-CNT interaction, spontaneous encapsulation, conformational change

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.

Key words: molecular dynamics simulation, drug delivery, peptide-CNT interaction, spontaneous encapsulation, conformational change

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

87.15.H- (Dynamics of biomolecules) 87.10.Tf (Molecular dynamics simulation) 87.15.hp (Conformational changes)

陈保栋, 杨传路, 王美山, 马晓光 . Dynamic mechanism for encapsulating two HIV replication inhibitor peptides with carbon nanotubes[J]. 中国物理B, 2012, 21(8): 83103-083103.

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[J]. Chin. Phys. B, 2012, 21(8): 83103-083103.

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

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

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