کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
870013 909846 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach
چکیده انگلیسی

A computational approach to simulate the formation of possible imprinted polymers in acetonitrile solution for theophylline (THO) is proposed, using combined molecular dynamics (MD), molecular mechanics (MM), docking and site mapping computational techniques. Methacrylic acid (MAA) and methylmethacrylate (MMA) monomers are used to simulate possible homo and copolymer structures. The model is able predict binding affinity and selectivity when considering THO analogues, such as caffeine, theobromine, xanthine and 3-methylxanthine. Comparison with available experimental data is proposed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biosensors and Bioelectronics - Volume 22, Issue 1, 15 July 2006, Pages 153–163
نویسندگان
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