Guanine binding to gold nanoparticles through nonbonding interactions
Gold nanoparticles have been widely used as nanocarriers in gene delivery. However, the binding mechanism between gold nanoparticles and DNA bases remains a puzzle. We performed density functional theory calculations with and without dispersion correction on AuN (N = 13, 55, or 147) nanoparticles in...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2014
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| Online Access: | https://hdl.handle.net/10356/103447 http://hdl.handle.net/10220/24520 |
| _version_ | 1826123799488102400 |
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| author | Zhang, Xi Sun, Changqing Hirao, Hajime |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Zhang, Xi Sun, Changqing Hirao, Hajime |
| author_sort | Zhang, Xi |
| collection | NTU |
| description | Gold nanoparticles have been widely used as nanocarriers in gene delivery. However, the binding mechanism between gold nanoparticles and DNA bases remains a puzzle. We performed density functional theory calculations with and without dispersion correction on AuN (N = 13, 55, or 147) nanoparticles in high-symmetry cuboctahedral structures to understand the mechanism of their binding with guanine at the under-coordinated sites. Our study verified that: (i) negative charges transfer from the inner area to the surface of a nanoparticle as a result of the surface quantum trapping effect; and (ii) the valence states shift up toward the Fermi level, and thereby participate more actively in the binding to guanine. These effects are more prominent in a smaller nanoparticle, which has a larger surface-to-volume ratio. Additional fragment orbital analysis revealed that: (i) electron donation from the lone-pair orbital of N to the unoccupied orbital of the Au cluster occurs in all complexes; (ii) π back-donation occurs from the polarized Au dyz orbital to the N py-π* orbital when there is no AuH–N hydrogen bond, and, (iii) depending on the configuration, AuH–N hydrogen bonding can also exist, to which the Au occupied orbital and the H–N unoccupied orbital contribute. |
| first_indexed | 2024-10-01T06:10:33Z |
| format | Journal Article |
| id | ntu-10356/103447 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:10:33Z |
| publishDate | 2014 |
| record_format | dspace |
| spelling | ntu-10356/1034472023-02-28T19:43:58Z Guanine binding to gold nanoparticles through nonbonding interactions Zhang, Xi Sun, Changqing Hirao, Hajime School of Electrical and Electronic Engineering School of Physical and Mathematical Sciences DRNTU::Engineering::Materials::Nanostructured materials Gold nanoparticles have been widely used as nanocarriers in gene delivery. However, the binding mechanism between gold nanoparticles and DNA bases remains a puzzle. We performed density functional theory calculations with and without dispersion correction on AuN (N = 13, 55, or 147) nanoparticles in high-symmetry cuboctahedral structures to understand the mechanism of their binding with guanine at the under-coordinated sites. Our study verified that: (i) negative charges transfer from the inner area to the surface of a nanoparticle as a result of the surface quantum trapping effect; and (ii) the valence states shift up toward the Fermi level, and thereby participate more actively in the binding to guanine. These effects are more prominent in a smaller nanoparticle, which has a larger surface-to-volume ratio. Additional fragment orbital analysis revealed that: (i) electron donation from the lone-pair orbital of N to the unoccupied orbital of the Au cluster occurs in all complexes; (ii) π back-donation occurs from the polarized Au dyz orbital to the N py-π* orbital when there is no AuH–N hydrogen bond, and, (iii) depending on the configuration, AuH–N hydrogen bonding can also exist, to which the Au occupied orbital and the H–N unoccupied orbital contribute. Published version 2014-12-22T07:04:13Z 2019-12-06T21:12:53Z 2014-12-22T07:04:13Z 2019-12-06T21:12:53Z 2013 2013 Journal Article Zhang, X., Sun, C. Q., & Hirao, H. (2013). Guanine binding to gold nanoparticles through nonbonding interactions. Physical chemistry chemical physics, 15(44), 19284-19292. https://hdl.handle.net/10356/103447 http://hdl.handle.net/10220/24520 10.1039/C3CP52149D en Physical chemistry chemical physics This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. 9 p. application/pdf |
| spellingShingle | DRNTU::Engineering::Materials::Nanostructured materials Zhang, Xi Sun, Changqing Hirao, Hajime Guanine binding to gold nanoparticles through nonbonding interactions |
| title | Guanine binding to gold nanoparticles through nonbonding interactions |
| title_full | Guanine binding to gold nanoparticles through nonbonding interactions |
| title_fullStr | Guanine binding to gold nanoparticles through nonbonding interactions |
| title_full_unstemmed | Guanine binding to gold nanoparticles through nonbonding interactions |
| title_short | Guanine binding to gold nanoparticles through nonbonding interactions |
| title_sort | guanine binding to gold nanoparticles through nonbonding interactions |
| topic | DRNTU::Engineering::Materials::Nanostructured materials |
| url | https://hdl.handle.net/10356/103447 http://hdl.handle.net/10220/24520 |
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