کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1987695 1540324 2007 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Exhaustive crystal structure search and crystal modeling of β-chitin
موضوعات مرتبط
علوم زیستی و بیوفناوری بیوشیمی، ژنتیک و زیست شناسی مولکولی زیست شیمی
پیش نمایش صفحه اول مقاله
Exhaustive crystal structure search and crystal modeling of β-chitin
چکیده انگلیسی

An exhaustive search of the crystal structure of β-chitin was carried out by simultaneously optimizing all the structural parameters based on published X-ray diffraction data and stereochemical criteria. The most probable structure was characterized by a parallel-up chain polarity, a gg orientation of hydroxymethyl groups and an intermolecular hydrogen bond along the a-axis, which essentially reproduced the original structure proposed by Gardner and Blackwell. The proposed crystal structure was subsequently subjected to crystal modeling using the AMBER force field. The probable orientation of hydroxyl groups and their motional behaviors is proposed based on calculations for the crystal models identified. Solvated crystal models exhibited a slightly deformed structure with the formation of appreciable numbers of hydrogen bonds along the b-axis.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Biological Macromolecules - Volume 40, Issue 4, 10 March 2007, Pages 336–344
نویسندگان
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