کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1367314 981625 2006 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
SER-HIS-ASP catalytic triad in model non-aqueous solvent environment: A computational study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
SER-HIS-ASP catalytic triad in model non-aqueous solvent environment: A computational study
چکیده انگلیسی

Emerging new properties and applications of enzymes in organic solvents and ionic liquids are unabating. By applying a combined Quantum Mechanics/Continuum Mechanics computation on a prototypical catalytic triad serine-histidine-aspartate (SER-HIS-ASP) interacting with ethanol or acetonitrile molecules, the major difference between protic and aprotic solvents in effecting transition-state stabilization has been analyzed. Moderately polar aprotic solvent acetonitrile is predicted to be unable to stabilize the transition state in replacing the role of the oxyanion-hole environment, whereas protic ethanol solvent molecules of similar polarity to acetonitrile are adequate in re-gaining the enzymatic activities.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 16, Issue 22, 15 November 2006, Pages 5797–5800
نویسندگان
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