Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation
Recent ab initio molecular dynamics simulations have shown that radioactive carbon does not normally fragment DNA bases when it decays. Motivated by this finding, density functional theory and Bader analysis have been used to quantify the effect of C → N transmutation on hydrogen bonding in DNA base...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2014
|
| Online Access: | http://hdl.handle.net/20.500.11937/28935 |
| _version_ | 1848752669586358272 |
|---|---|
| author | Sassi, Michel Carter, Damien Uberuaga, B. Stanek, C. Mancera, Ricardo Marks, Nigel |
| author_facet | Sassi, Michel Carter, Damien Uberuaga, B. Stanek, C. Mancera, Ricardo Marks, Nigel |
| author_sort | Sassi, Michel |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Recent ab initio molecular dynamics simulations have shown that radioactive carbon does not normally fragment DNA bases when it decays. Motivated by this finding, density functional theory and Bader analysis have been used to quantify the effect of C → N transmutation on hydrogen bonding in DNA base pairs. We find that 14C decay has the potential to significantly alter hydrogen bonds in a variety of ways including direct proton shuttling (thymine and cytosine), thermally activated proton shuttling (guanine), and hydrogen bond breaking (cytosine). Transmutation substantially modifies both the absolute and relative strengths of the hydrogen bonding pattern, and in two instances (adenine and cytosine), the density at the critical point indicates development of mild covalent character. Since hydrogen bonding is an important component of Watson-Crick pairing, these 14C-induced modifications, while infrequent, may trigger errors in DNA transcription and replication. |
| first_indexed | 2025-11-14T08:12:18Z |
| format | Journal Article |
| id | curtin-20.500.11937-28935 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:12:18Z |
| publishDate | 2014 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-289352019-02-19T05:35:34Z Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation Sassi, Michel Carter, Damien Uberuaga, B. Stanek, C. Mancera, Ricardo Marks, Nigel Recent ab initio molecular dynamics simulations have shown that radioactive carbon does not normally fragment DNA bases when it decays. Motivated by this finding, density functional theory and Bader analysis have been used to quantify the effect of C → N transmutation on hydrogen bonding in DNA base pairs. We find that 14C decay has the potential to significantly alter hydrogen bonds in a variety of ways including direct proton shuttling (thymine and cytosine), thermally activated proton shuttling (guanine), and hydrogen bond breaking (cytosine). Transmutation substantially modifies both the absolute and relative strengths of the hydrogen bonding pattern, and in two instances (adenine and cytosine), the density at the critical point indicates development of mild covalent character. Since hydrogen bonding is an important component of Watson-Crick pairing, these 14C-induced modifications, while infrequent, may trigger errors in DNA transcription and replication. 2014 Journal Article http://hdl.handle.net/20.500.11937/28935 10.1021/jp508118f American Chemical Society fulltext |
| spellingShingle | Sassi, Michel Carter, Damien Uberuaga, B. Stanek, C. Mancera, Ricardo Marks, Nigel Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation |
| title | Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation |
| title_full | Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation |
| title_fullStr | Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation |
| title_full_unstemmed | Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation |
| title_short | Hydrogen Bond Disruption in DNA Base Pairs from 14C Transmutation |
| title_sort | hydrogen bond disruption in dna base pairs from 14c transmutation |
| url | http://hdl.handle.net/20.500.11937/28935 |