## Abstract The optimized geometry of isolated trimethylamine (TMA), its hydrogen bond complexes with phenol derivatives and protonated TMA is calculated at the B3LYP/6‐31++G(d,p) level. A natural bond orbital (NBO) analysis on these systems is carried out at the same level of theory. In isolated T
Stretching vibration influence of the hydrogen bond on a localized excitation and thermodynamic properties of DNA double helices
✍ Scribed by Ling-Yun Zhang; Hong Sun; Jia-Tih Lin
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 208 KB
- Volume
- 259
- Category
- Article
- ISSN
- 0375-9601
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✦ Synopsis
The propagation of a localized excitation and the thermodynamic properties in DNA double helices due to stretching vibration of hydrogen bond are discussed. The stretch of the hydrogen bonds is considered as a nonlinear chain with cubic and quartic potential. The analytic solution of the solitary wave is obtained by using the continuum approximation and its stability has been discussed. With the help of the thermodynamic Green function technique, the temperature and anharmonicity effects on the thermodynamic properties of DNA are investigated. The theoretical calculation of the specific heat in DNA at low temperature is consistent with the experimental result. The numerical simulation of the differential-difference equation shows that the solitary wave is pinned by the lattice. It is also pointed out that the conformatioal transitions from B-DNA to A-DNA can occur in the case of asymmetry potential with quartic term.
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