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Virtual Screening of Receptor Sites for Molecularly Imprinted Polymers
Author(s) -
Bates Ferdia,
CelaPérez María Concepción,
Karim Kal,
Piletsky Sergey,
LópezVilariño José Manuel
Publication year - 2016
Publication title -
macromolecular bioscience
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.924
H-Index - 105
eISSN - 1616-5195
pISSN - 1616-5187
DOI - 10.1002/mabi.201500461
Subject(s) - molecularly imprinted polymer , virtual screening , polymer , molecular imprinting , nanotechnology , chemistry , combinatorial chemistry , computer science , materials science , organic chemistry , molecular dynamics , selectivity , computational chemistry , catalysis
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.