کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10766456 1050646 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A steered molecular dynamics method with adaptive direction adjustments
موضوعات مرتبط
علوم زیستی و بیوفناوری بیوشیمی، ژنتیک و زیست شناسی مولکولی زیست شیمی
پیش نمایش صفحه اول مقاله
A steered molecular dynamics method with adaptive direction adjustments
چکیده انگلیسی
In this paper, a new steered molecular dynamics (SMD) method with adjusting pulling direction is proposed to search an optimum trajectory of ligand dissociation. A multiobjective model and a searching technique based on information entropy with multi-population are developed to optimize the pulling direction. The improved method has been used to dissociate the substrate-bound complex structure of cytochrome P450 3A4-metyrapone. A more favorable dissociation pathway can be gained. The results show that the new pathway obtained by the proposed method has less dissociation time, smaller rupture force and lower energy barrier than that by the conventional SMD.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biochemical and Biophysical Research Communications - Volume 379, Issue 2, 6 February 2009, Pages 494-498
نویسندگان
, , , ,