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Int. J. Mol. Sci. 2014, 15(6), 10622-10634; doi:10.3390/ijms150610622
Article

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

1
, 1
, 1
 and 1,2,*
Received: 20 March 2014; in revised form: 7 May 2014 / Accepted: 20 May 2014 / Published: 12 June 2014
(This article belongs to the Section Molecular Recognition)
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Abstract: 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.
Keywords: molecular dynamics; molecular imprinting; molecularly imprinted polymer; nuclear magnetic resonance; propranolol molecular dynamics; molecular imprinting; molecularly imprinted polymer; nuclear magnetic resonance; propranolol
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Shoravi, S.; Olsson, G.D.; Karlsson, B.C.G.; Nicholls, I.A. 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. Int. J. Mol. Sci. 2014, 15, 10622-10634.

AMA Style

Shoravi S, Olsson GD, Karlsson BCG, Nicholls IA. 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. International Journal of Molecular Sciences. 2014; 15(6):10622-10634.

Chicago/Turabian Style

Shoravi, Siamak; Olsson, Gustaf D.; Karlsson, Björn C.G.; Nicholls, Ian A. 2014. "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." Int. J. Mol. Sci. 15, no. 6: 10622-10634.


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