کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2829394 1162806 2007 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Local structure formation in simulations of two small proteins
موضوعات مرتبط
علوم زیستی و بیوفناوری بیوشیمی، ژنتیک و زیست شناسی مولکولی زیست شناسی مولکولی
پیش نمایش صفحه اول مقاله
Local structure formation in simulations of two small proteins
چکیده انگلیسی

Massively parallel all-atom, explicit solvent molecular dynamics simulations were used to explore the formation and existence of local structure in two small α-helical proteins, the villin headpiece and the helical fragment B of protein A. We report on the existence of transient helices and combinations of helices in the unfolded ensemble, and on the order of formation of helices, which appears to largely agree with previous experimental results. Transient local structure is observed even in the absence of overall native structure. We also calculate sets of residue-residue pairs that are statistically predictive of the formation of given local structures in our simulations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Structural Biology - Volume 157, Issue 3, March 2007, Pages 491–499
نویسندگان
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