کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1162691 1490896 2016 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational approaches in the design of synthetic receptors – A review
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Computational approaches in the design of synthetic receptors – A review
چکیده انگلیسی


• A review of computational modelling in the design of molecularly imprinted polymers.
• Target analytes and method of analysis for the vast majority of recent articles.
• Explanations are given of all the popular and emerging techniques used in design.
• Highlighted examples of sophisticated analysis of imprinted polymer systems.

The rational design of molecularly imprinted polymers (MIPs) has been a major contributor to their reputation as “plastic antibodies” – high affinity robust synthetic receptors which can be optimally designed, and produced for a much reduced cost than their biological equivalents. Computational design has become a routine procedure in the production of MIPs, and has led to major advances in functional monomer screening, selection of cross-linker and solvent, optimisation of monomer(s)-template ratio and selectivity analysis. In this review the various computational methods will be discussed with reference to all the published relevant literature since the end of 2013, with each article described by the target molecule, the computational approach applied (whether molecular mechanics/molecular dynamics, semi-empirical quantum mechanics, ab initio quantum mechanics (Hartree-Fock, Møller–Plesset, etc.) or DFT) and the purpose for which they were used. Detailed analysis is given to novel techniques including analysis of polymer binding sites, the use of novel screening programs and simulations of MIP polymerisation reaction. The further advances in molecular modelling and computational design of synthetic receptors in particular will have serious impact on the future of nanotechnology and biotechnology, permitting the further translation of MIPs into the realms of analytics and medical technology.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Analytica Chimica Acta - Volume 936, 14 September 2016, Pages 62–74
نویسندگان
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