TY - JOUR
T1 - Virtual Screening of Receptor Sites for Molecularly Imprinted Polymers
AU - Bates, Ferdia
AU - Cela-Pérez, María Concepción
AU - Karim, Kal
AU - Piletsky, Sergey
AU - López-Vilariño, José Manuel
PY - 2016/8/1
Y1 - 2016/8/1
N2 - © 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.).
AB - © 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.).
KW - dummy template
KW - green chemistry
KW - imprinting
KW - polymers
KW - virtual screening
U2 - 10.1002/mabi.201500461
DO - 10.1002/mabi.201500461
M3 - Article
SP - 1170
EP - 1174
JO - Macromolecular Bioscience
JF - Macromolecular Bioscience
SN - 1616-5187
ER -