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Four kinds of functional monomers (2\u2010VP: 2\u2010vinylpyridine; 4\u2010VP: 4\u2010vinylpyridine; MMA: methyl methacrylate; and MAAM: methacrylamide) are designed, and their complexation with ZL006 in various solvents (methanol, acetonitrile, toluene, chloroform) is investigated by molecular dynamics simulations and quantum mechanics calculations. Both 4\u2010VP and MAAM have stronger interactions with ZL006 than those of 2\u2010VP and MMA. The appropriate ratio of monomer to template is 3:1. Intermolecular hydrogen bonds play a dominant role in monomer\u2013template complexation. Ideal solvents are toluene and chloroform, and the solvation effect on monomer\u2013template complexation is revealed. Both molecular modeling and adsorption experiments demonstrate that as\u2010synthesized ZL006\u2010MIP with 4\u2010VP as a monomer has better selectivity than that employing MAAM to screen for nNOS\u2010PSD\u201095 interruptions.<\/jats:p>","DOI":"10.1002\/cphc.201500941","type":"journal-article","created":{"date-parts":[[2016,1,5]],"date-time":"2016-01-05T03:16:49Z","timestamp":1451963809000},"page":"893-901","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Employment of Molecularly Imprinted Polymers to High\u2010Throughput Screen nNOS\u2010PSD\u201095 Interruptions: Structure and Dynamics Investigations on Monomer\u2013Template Complexation"],"prefix":"10.1002","volume":"17","author":[{"given":"Yongwei","family":"Wang","sequence":"first","affiliation":[{"name":"Collaborative Innovation Center for Cardiovascular Disease Translational Medicine of Jiangsu School of Pharmacy Nanjing Medical University  Nanjing 211166 P. 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