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Validation and application of modeling algorithms for the design of molecularly imprinted polymers
Author(s) -
Liu Bing,
Ou Lulu,
Zhang Fuyuan,
Zhang Zhijun,
Li Hongying,
Zhu Mengyu,
Wang Shuo
Publication year - 2014
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201470211
Subject(s) - molecularly imprinted polymer , monomer , polymer , algorithm , chemistry , molecular model , molecular imprinting , molar ratio , computer science , materials science , organic chemistry , selectivity , catalysis
(J. Sep. Sci. 2014, 37 (23), 3579–3586) DOI: 10.1002/jssc.201400799 Molecular modeling has been gradually used to design the synthesis of MIPs. Four semi‐empirical algorithms were applied in the optimization of the ratios of template and monomers. The binding energies of template‐monomer complexes were calculated and the docking configures were assessed in different molar ratio of template/monomer.