کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417481 | 1506923 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Semiempirical, ab initio and density functional studies on structural and electronic properties of trans- and cis-cAMPB(H2O)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Semiempirical, ab initio and density functional studies on structural and electronic properties of trans- and cis-cAMPB(H2O) Semiempirical, ab initio and density functional studies on structural and electronic properties of trans- and cis-cAMPB(H2O)](/preview/png/5417481.png)
چکیده انگلیسی
Structural changes of a water-soluble cyclic azobenzene peptide containing the photoswitch (4-aminomethyl)-phenylazobenzoic acid (AMPB) and a bioactive peptide motif, cAMPB(H2O) (peptide motif Lys-Ser-Ala-Thr-Ser-Asp-Lys-Lys), were studied with quantum mechanical methods. Quantum-mechanical investigations of the ground-state geometry of trans-cAMPB(H2O) and cis-cAMPB(H2O) were performed by using the semiempirical molecular orbital method PM3, HF and density functional methods. We report the structural properties, energy, dipole moment, polarizability, HOMO-LUMO gap and other properties of the trans and cis configurations of cAMPB(H2O) calculated using the PM3, ab initio HF and B3LYP functionals. The absorption spectrum of each studied molecule was obtained by semiempirical ZINDO/S and TD-DFT methods and compare with experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 900, Issues 1â3, 30 April 2009, Pages 19-26
Journal: Journal of Molecular Structure: THEOCHEM - Volume 900, Issues 1â3, 30 April 2009, Pages 19-26
نویسندگان
M.A. Safarpour, S. Bagheri Navir, M. Jamali, A.R. Mehdipour,