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O'Mahony, John
Publications (8 of 8) Show all publications
Karlsson, B. C. G., O'Mahony, J., Karlsson, J. G., Bengtsson, H., Eriksson, L. A. & Nicholls, I. A. (2009). Structure and Dynamics of Monomer-Template Complexation: An Explanation for Molecularly Imprinted Polymer Recognition Site Heterogeneity. Journal of the American Chemical Society, 131(37), 13297-13304
Open this publication in new window or tab >>Structure and Dynamics of Monomer-Template Complexation: An Explanation for Molecularly Imprinted Polymer Recognition Site Heterogeneity
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2009 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 131, no 37, p. 13297-13304Article in journal (Refereed) Published
Abstract [en]

We here present the first simulation of a complete molecularly imprinted polymer prepolymerization system. Molecular dynamics studies were performed for a system comprising a total of 1199 discrete molecules, replicating the components and concentrations employed in the corresponding polymer synthesis. The observed interactions correlate well with results obtained from (1)H NMR spectroscopic studies. Comparison with simulations performed in the absence of cross-linking agent (ethylene dimethacrylate) demonstrated its significance in the formation of ligand recognition sites. Moreover, the influence of events such as template-template (bupivacaine) and monomer-monomer (methacrylic acid) self-association, porogen-template interactions, and template conformational variability was revealed. The template recognition capacity of the modeled polymer system was verified by synthesis of imprinted and reference polymers and subsequent radioligand binding Analysis. Collectively, through a series of statistical analyses of molecular trajectories in conjunction with spectroscopic data it was demonstrated that an ensemble of complex structures is present in the prepolymerization mixture and that this diversity is the basis for the binding site heterogeneity observed in molecularly imprinted polymers (MIPs) prepared using the noncovalent strategy.

National Category
Organic Chemistry
Research subject
Chemistry, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-2107 (URN)10.1021/ja902087t (DOI)
Available from: 2010-04-06 Created: 2010-04-06 Last updated: 2020-03-20Bibliographically approved
Karlsson, B. C. G., O'Mahony, J., Karlsson, J. G., Bengtsson, H., Eriksson, L. A. & Nicholls, I. A. (2009). Structure and dynamics of monomer-template complexation: can molecularly imprinted polymer recognition site heterogeneity be explained?. In: : . Paper presented at Affinity 2009. Reykjavik, Iceland, July 11-15
Open this publication in new window or tab >>Structure and dynamics of monomer-template complexation: can molecularly imprinted polymer recognition site heterogeneity be explained?
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2009 (English)Conference paper, Published paper (Refereed)
Place, publisher, year, edition, pages
Reykjavik, Iceland, July 11-15: , 2009
Research subject
Natural Science, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-4981 (URN)
Conference
Affinity 2009
Note

Nummer:

Available from: 2010-04-28 Created: 2010-04-28 Last updated: 2020-03-20Bibliographically approved
Karlsson, B., O'Mahony, J., Karlsson, J. G., Bengtsson, H., Eriksson, L. A. & Nicholls, I. A. (2008). Structure and dynamics of monomer-template complexation: an explanation for molecularly imprinted polymer recognition site heterogeneity. In: . Paper presented at The 5th International Conference on Molecular Imprinting, Kobe, Japan. Kobe, Japan, September 11-15
Open this publication in new window or tab >>Structure and dynamics of monomer-template complexation: an explanation for molecularly imprinted polymer recognition site heterogeneity
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2008 (English)Conference paper, Oral presentation only (Other academic)
Place, publisher, year, edition, pages
Kobe, Japan, September 11-15: , 2008
National Category
Organic Chemistry
Research subject
Natural Science, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-5011 (URN)
Conference
The 5th International Conference on Molecular Imprinting, Kobe, Japan
Available from: 2010-04-28 Created: 2010-04-28 Last updated: 2020-03-20Bibliographically approved
O'Mahony, J., Karlsson, B. C. G., Mizaikoff, B. & Nicholls, I. A. (2007). Correlated theoretical, spectroscopic and X-ray crystallographic studies of a non-covalent molecularly imprinted polymerisation system. The Analyst, 132, 1161-1168
Open this publication in new window or tab >>Correlated theoretical, spectroscopic and X-ray crystallographic studies of a non-covalent molecularly imprinted polymerisation system
2007 (English)In: The Analyst, ISSN 0003-2654, E-ISSN 1364-5528, Vol. 132, p. 1161-1168Article in journal (Refereed) Published
National Category
Natural Sciences
Research subject
Chemistry, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-2340 (URN)
Available from: 2010-04-07 Created: 2010-04-07 Last updated: 2018-11-16Bibliographically approved
Torres, N. A., O'MAHONY, J., Charlton, C., Balaz, M., Lisboa, P., Aastrup, T., . . . Nicholls, I. A. (2007). Mode of Heavy Meromyosin Adsorption and Motor Function Correlated with Surface Hydrophobicity and Charge. Langmuir, 23, 11147-11156
Open this publication in new window or tab >>Mode of Heavy Meromyosin Adsorption and Motor Function Correlated with Surface Hydrophobicity and Charge
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2007 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 23, p. 11147-11156Article in journal (Refereed) Published
National Category
Natural Sciences
Research subject
Natural Science, Organic Chemistry; Biomedical Sciences, Pharmacology; Natural Science, Biomedical Sciences
Identifiers
urn:nbn:se:lnu:diva-2341 (URN)
Available from: 2010-04-07 Created: 2010-04-07 Last updated: 2017-12-12Bibliographically approved
Alexander, C., Andersson, H. S., Andersson, L. I., Ansell, R. I., Kirsch, N., Nicholls, I. A., . . . Whitcombe, M. J. (2006). Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003. Journal of molecular recognition, 19(2), 106-180
Open this publication in new window or tab >>Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003
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2006 (English)In: Journal of molecular recognition, Vol. 19, no 2, p. 106-180Article in journal (Refereed) Published
National Category
Natural Sciences
Research subject
Natural Science, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-734 (URN)
Available from: 2010-04-01 Created: 2010-04-01 Last updated: 2015-12-11Bibliographically approved
O'MAHONY, J., Karlsson, B., Mizaikoff, B. & Nicholls, I. A. (2006). Prior to polymerisation: Insights from correlated theoretical, solution phase and solid state studies. In: . Paper presented at 20th Swedish Organic Chemistry Meeting. Kalmar, Sweden, June 12-15
Open this publication in new window or tab >>Prior to polymerisation: Insights from correlated theoretical, solution phase and solid state studies
2006 (English)Conference paper, Published paper (Refereed)
Place, publisher, year, edition, pages
Kalmar, Sweden, June 12-15: , 2006
Research subject
Natural Science, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-5027 (URN)
Conference
20th Swedish Organic Chemistry Meeting
Note
Nummer: Available from: 2010-04-28 Created: 2010-04-28 Last updated: 2016-11-11Bibliographically approved
O'MAHONY, J., Karlsson, B. & Nicholls, I. A. (2006). Structure and dynamics of template-monomer complexation: An explanation for recognition site heterogeneity. In: . Paper presented at 20th Swedish Organic Chemistry Meeting. Kalmar, Sweden, June 12-15
Open this publication in new window or tab >>Structure and dynamics of template-monomer complexation: An explanation for recognition site heterogeneity
2006 (English)Conference paper, Published paper (Refereed)
Place, publisher, year, edition, pages
Kalmar, Sweden, June 12-15: , 2006
Research subject
Natural Science, Organic Chemistry
Identifiers
urn:nbn:se:lnu:diva-5025 (URN)
Conference
20th Swedish Organic Chemistry Meeting
Note
Nummer: Available from: 2010-04-28 Created: 2010-04-28 Last updated: 2016-11-11Bibliographically approved

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