کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9577545 | 1505187 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
MP2 and DFT studies of the DNA rare base pairs: The molecular mechanism of the spontaneous substitution mutations conditioned by tautomerism of bases
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We investigated structures and electronic properties of DNA base pairs containing the lactim forms of guanine (G*) or thymine (T*) as well as the imino forms of cytosine (C*) or adenine (A*) by ab initio MP2 and DFT methods. The found stable structures of G*-T and G-T* base pairs are the nonplanar ones. The obtained formation energies indicate that G*-T and A-C* are more favorable than G-T* and A*-C. The nature of their hydrogen bonding was discussed based on the energy decomposition analysis of Morokuma-Kitaura and the reduced-variational-space methods to elucidate the possibility of the tautomerization of DNA base pairs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 412, Issues 4â6, 5 September 2005, Pages 285-293
Journal: Chemical Physics Letters - Volume 412, Issues 4â6, 5 September 2005, Pages 285-293
نویسندگان
Victor I. Danilov, Victor M. Anisimov, Noriyuki Kurita, Dmytro Hovorun,