کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417387 | 1506929 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational flexibility of phycocyanobilin: Monte-Carlo and DFT study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Conformational flexibility of phycocyanobilin: Monte-Carlo and DFT study Conformational flexibility of phycocyanobilin: Monte-Carlo and DFT study](/preview/png/5417387.png)
چکیده انگلیسی
A scan of the potential-energy surface (PES) for phycocyanobilin has been performed by Monte-Carlo Multiple Minimum (MCMM) searching method using the force field of MMFFs. The resulting most stable/populated structures are then reoptimized with ab initio methods and density functional theory (DFT) using HF/6-31G and B3LYP/6-31G levels of theory, and all possible conformers of phycocyanobilin are investigated with these methods. Results indicate that the most stable structure is all-syn, all-Z conformation. Other local minima are also obtained, such as ZZZass, EZZass and ZZZssa, which are stabilized by intramolecular hydrogen bonds and favorable geometric structures minimizing steric interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 9-13
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 9-13
نویسندگان
Ping-hui Tu, Yu-heng Yao, Yin-li Li, Bo Liu,