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On the Influence of Crosslinker on Template Complexation in Molecularly Imprinted Polymers: A Computational Study of Prepolymerization Mixture Events with Correlations to Template-Polymer Recognition Behavior and NMR Spectroscopic Studies
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB).
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). (BBCL;Linnaeus Ctr Biomat Chem, BMC)ORCID-id: 0000-0003-4037-1992
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). (CCBG;PPL;Linnaeus Ctr Biomat Chem, BMC)ORCID-id: 0000-0002-7392-0591
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). Uppsala University. (Linnaeus Ctr Biomat Chem, BMC;BBCL)ORCID-id: 0000-0002-0407-6542
2014 (engelsk)Inngår i: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 15, nr 6, s. 10622-10634Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Aspects of the molecular-level basis for the function of ethylene glycol dimethacrylate and trimethylolproprane trimethacrylate crosslinked methacrylic acid copolymers molecularly imprinted with (S)-propranolol have been studied using a series of all-component and all-atom molecular dynamics studies of the corresponding prepolymerization systems. The crosslinking agents were observed to contribute to template complexation, and the results were contrasted with previously reported template-recognition behavior of the corresponding polymers. Differences in the extent to which the two crosslinkers interacted with the functional monomer were identified, and correlations were made to polymer-ligand recognition behavior and the results of nuclear magnetic resonance spectroscopic studies studies. This study demonstrates the importance of considering the functional monomer-crosslinker interaction when designing molecularly imprinted polymers, and highlights the often neglected general contribution of crosslinker to determining the nature of molecularly imprinted polymer-template selectivity.

sted, utgiver, år, opplag, sider
2014. Vol. 15, nr 6, s. 10622-10634
Emneord [en]
molecular dynamics, molecular imprinting, molecularly imprinted polymer, nuclear magnetic resonance, propranolol
HSV kategori
Forskningsprogram
Kemi, Organisk kemi
Identifikatorer
URN: urn:nbn:se:lnu:diva-36837DOI: 10.3390/ijms150610622ISI: 000338639000085Scopus ID: 2-s2.0-84902354509OAI: oai:DiVA.org:lnu-36837DiVA, id: diva2:745466
Tilgjengelig fra: 2014-09-10 Laget: 2014-09-10 Sist oppdatert: 2018-11-02bibliografisk kontrollert

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