کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9667551 863757 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computer simulations of protein folding: Classical trajectories by optimization of action
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Computer simulations of protein folding: Classical trajectories by optimization of action
چکیده انگلیسی
The vast range of time scales (from nanoseconds to seconds) during protein folding is a challenge for experiments and computations. To make concrete predictions of folding mechanisms, atomically detailed simulations of protein folding using potentials derived from chemical physics principles, are desired. However, due to their computational complexity, straightforward molecular dynamics simulations of protein folding are impossible using today's technology. An alternative algorithm for atomically detailed simulations is discussed that makes it possible to compute approximate atomically detailed long time trajectories (SDEL-the Stochastic Difference Equation in Length). This algorithm is used to compute folding trajectories of a helical peptide, protein A, and the protein cytochrome c. A brief account of the methodology, the results, and comparison to experiments are provided.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 169, Issues 1–3, 1 July 2005, Pages 277-283
نویسندگان
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