Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment
Joint Authors
Wang, Zhuang
Fang, Hao
Wang, Se
Zhang, Fan
Wang, Degao
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-10-22
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
Molecular interactions between carbon nanoparticles (CNPs) and a double-stranded deoxyribonucleic acid (dsDNA) fragment were investigated using molecular dynamics (MD) simulations.
Six types of CNPs including fullerenes (C60 and C70), (8,0) single-walled carbon nanotube (SWNT), (8,0) double-walled carbon nanotube (DWNT), graphene quantum dot (GQD), and graphene oxide quantum dot (GOQD) were studied.
Analysis of the best geometry indicates that the dsDNA fragment can bind to CNPs through pi-stacking and T-shape.
Moreover, C60, DWNT, and GOQD bind to the dsDNA molecules at the minor groove of the nucleotide, and C70, SWNT, and GQD bind to the dsDNA molecules at the hydrophobic ends.
Estimated interaction energy implies that van der Waals force may mainly contribute to the mechanisms for the dsDNA-C60, dsDNA-C70, and dsDNA-SWNT interactions and electrostatic force may contribute considerably to the dsDNA-DWNT, dsDNA-GQD, and dsDNA-GOQD interactions.
On the basis of the results from large-scale MD simulations, it was found that the presence of the dsDNA enhances the dispersion of C60, C70, and SWNT in water and has a slight impact on DWNT, GQD, and GOQD.
American Psychological Association (APA)
Wang, Zhuang& Fang, Hao& Wang, Se& Zhang, Fan& Wang, Degao. 2015. Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment. Journal of Chemistry،Vol. 2015, no. 2015, pp.1-6.
https://search.emarefa.net/detail/BIM-1067507
Modern Language Association (MLA)
Wang, Zhuang…[et al.]. Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment. Journal of Chemistry No. 2015 (2015), pp.1-6.
https://search.emarefa.net/detail/BIM-1067507
American Medical Association (AMA)
Wang, Zhuang& Fang, Hao& Wang, Se& Zhang, Fan& Wang, Degao. Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment. Journal of Chemistry. 2015. Vol. 2015, no. 2015, pp.1-6.
https://search.emarefa.net/detail/BIM-1067507
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1067507