کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
442993 692450 2007 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A new methodology for the simulation of flexible protein–ligand interactions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A new methodology for the simulation of flexible protein–ligand interactions
چکیده انگلیسی

A methodology has been developed for the simulation of induced fit between a ligand and its target protein. It utilizes constrained molecular dynamics where atoms determined to be immobile from difference distance matrix studies are fixed. Application of this methodology to HIV-1 reverse transcriptase (RT) as the example target protein has demonstrated its robustness. Short simulation times are sufficient to achieve good refinement of docking poses resulting from exchange of structurally dissimilar inhibitors between crystal structures.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 26, Issue 1, July 2007, Pages 187–197
نویسندگان
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