| タイトル | Modified Iterative Extended Hueckel. 2: Application to the interaction of Na(+), Na(+)(aq.), Mg(+)-2(aq.) with adenine and thymine |
| 本文（外部サイト） | http://hdl.handle.net/2060/19800016616 |
| 著者（英） | Chang, S.; Aronowitz, S.; Macelroy, R. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1980-04-01 |
| 言語 | eng |
| 内容記述 | Modified Iterative Extended Hueckel, which includes explicit effective internuclear and electronic interactions, is applied to the study of the energetics of Na(+),Mg(+), Na(+) (aqueous), and Mg(+2) (aqueous) ions approaching various possible binding sites on adenine and thymine. Results for the adenine + ion and thymine + ion are in good qualitative agreement with ab initio work on analogous systems. Energy differences between competing sites are in excellent agreement. Hydration appears to be a critical factor in determining favorable binding sites. That the adenine Nl and N3 sites cannot displace a water molecule from the hydrated cation indicates that they are not favorable binding sites in aqueous media. Of those sites investigated, 04 was the most favorable binding site on the thymine for the bare Na(+). However, the 02 site was the most favorable binding site for either hydrated cation. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 80N25109
NASA-TM-81201
A-8184 |
| 権利 | No Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/172379 |
