Virtual Screening of Receptor Sites for Molecularly Imprinted Polymers

Ferdia Bates, María Concepción Cela-Pérez, Kal Karim, Sergey Piletsky, José Manuel López-Vilariño

    Research output: Contribution to journalArticleResearchpeer-review

    6 Citations (Scopus)

    Abstract

    © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Molecularly Imprinted Polymers (MIPs) are highly advantageous in the field of analytical chemistry. However, interference from secondary molecules can also impede capture of a target by a MIP receptor. This greatly complicates the design process and often requires extensive laboratory screening which is time consuming, costly, and creates substantial waste products. Herein, is presented a new technique for screening of “virtually imprinted receptors” for rebinding of the molecular template as well as secondary structures, correlating the virtual predictions with experimentally acquired data in three case studies. This novel technique is particularly applicable to the evaluation and prediction of MIP receptor specificity and efficiency in complex aqueous systems. (Figure presented.).
    Original languageEnglish
    Pages (from-to)1170-1174
    JournalMacromolecular Bioscience
    DOIs
    Publication statusPublished - 1 Aug 2016

    Keywords

    • dummy template
    • green chemistry
    • imprinting
    • polymers
    • virtual screening

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