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A brief review of coarse‐grained and other computational studies of molecularly imprinted polymers
Author(s) -
Levi Liora,
Raim Vladimir,
Srebnik Simcha
Publication year - 2011
Publication title -
journal of molecular recognition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.401
H-Index - 79
eISSN - 1099-1352
pISSN - 0952-3499
DOI - 10.1002/jmr.1135
Subject(s) - molecularly imprinted polymer , template , molecular imprinting , nanotechnology , computer science , polymer , polymerization , molecular recognition , materials science , molecule , chemistry , catalysis , selectivity , organic chemistry , composite material
Molecular imprinting is an established method for the creation of artificial recognition sites in synthetic materials through polymerization and cross‐linking in the presence of template molecules. Removal of the templates leaves cavities that are complementary to the template molecules in size, shape, and functionality. In recent years, various theoretical and computational models have been developed as tools to aid in the design of molecularly imprinted polymers (MIPs) or to provide insight into the features that determine MIP performance. These studies can be grouped into two general approaches–screening for possible functional monomers for particular templates and macromolecular models focusing on the structural characterization of the imprinted material. In this review, we pay special attention to coarse‐grained models that characterize the functional heterogeneity in imprinted pores, but also cover recent advances in atomistic and first principle studies. We offer a critical assessment of the potential impact of the various models towards improving the state‐of‐the‐art of molecular imprinting. Copyright © 2011 John Wiley & Sons, Ltd.