کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419104 1506994 2006 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics studies of odorant binding protein free of ligand and complexed to pyrazine and octenol
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Molecular dynamics studies of odorant binding protein free of ligand and complexed to pyrazine and octenol
چکیده انگلیسی
The dynamic behaviour analysis of porcine OBP, free of ligand, and complexed with 2-isobutyl-3-methoxypyrazine and 2,6-dimethyl-7-octen-2-ol has been performed by means of molecular dynamics simulations. The simulations reveal that the OBP cavity, while being hydrophobic, is likely to produce hydrophilic interactions with some of the internal residues. A large evolution of the OBP cavity volume has been observed, ranging between 400 and 800 Å3 independently of the ligand buried into the cavity. The hydrophobic cavity is shielded from the solvent, but openings have been observed, triggered by shifts of residues considered to constitute the door of the cavity, especially tyrosine 82.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 763, Issues 1–3, 28 April 2006, Pages 165-174
نویسندگان
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