Jesper G. Wiklander
Linnaeus University
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Featured researches published by Jesper G. Wiklander.
Analytical and Bioanalytical Chemistry | 2011
Ian A. Nicholls; Håkan S. Andersson; Kerstin Golker; Henning Henschel; Björn C. G. Karlsson; Gustaf D. Olsson; Annika M. Rosengren; Siamak Shoravi; Subramanian Suriyanarayanan; Jesper G. Wiklander; Susanne Wikman
In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.
Journal of Molecular Recognition | 2012
Gustaf D. Olsson; Björn C. G. Karlsson; Siamak Shoravi; Jesper G. Wiklander; Ian A. Nicholls
A series of molecular dynamics simulations of prepolymerization mixtures for phenylalanine anilide imprinted co‐(ethylene glycol dimethacrylate‐methacrylic acid) molecularly imprinted polymers have been employed to investigate the mechanistic basis for template selective recognition in these systems. This has provided new insights on the mechanisms underlying template recognition, in particular the significant role played by the crosslinking agent. Importantly, the study supports the occurrence of template self‐association events that allows us to resolve debate between the two previously proposed models used to explain this systems underlying recognition mechanisms. Moreover, the complexity of the molecular level events underlying template complexation is highlighted by this study, a factor that should be considered in rational molecularly imprinted polymer design, especially with respect to recognition site heterogeneity. Copyright
Analytical and Bioanalytical Chemistry | 2011
Jesper G. Wiklander; Björn C. G. Karlsson; Teodor Aastrup; Ian A. Nicholls
AbstractA series of streptavidin-mimicking molecularly imprinted polymers has been developed and evaluated for their biotin binding characteristics. A combination of molecular dynamics and NMR spectroscopy was used to examine potential polymer systems, in particular with the functional monomers methacrylic acid and 2-acrylamidopyridine. The synthesis of copolymers of ethylene dimethacrylate and one or both of these functional monomers was performed. A combination of radioligand binding studies and surface area analyses demonstrated the presence of selectivity in polymers prepared using methacrylic acid as the functional monomer. This was predicted by the molecular dynamics studies showing the power of this methodology as a prognostic tool for predicting the behavior of molecularly imprinted polymers. The biotin binding characteristics of a series of molecularly imprinted polymers have been evaluated and correlated to predictions made by molecular dynamics simulations and 1H-NMR titrations
Advances in Biochemical Engineering \/ Biotechnology | 2015
Ian A. Nicholls; Swapnil Chavan; Kerstin Golker; Björn C. G. Karlsson; Gustaf D. Olsson; Annika M. Rosengren; Subramanian Suriyanarayanan; Jesper G. Wiklander
The development of in silico strategies for the study of the molecular imprinting process and the properties of molecularly imprinted materials has been driven by a growing awareness of the inherent complexity of these systems and even by an increased awareness of the potential of these materials for use in a range of application areas. Here we highlight the development of theoretical and computational strategies that are contributing to an improved understanding of the mechanisms underlying molecularly imprinted material synthesis and performance, and even their rational design.
Journal of Computer-aided Molecular Design | 2016
Swapnil Chavan; Ahmed Abdelaziz; Jesper G. Wiklander; Ian A. Nicholls
A series of 172 molecular structures that block the hERG K+ channel were used to develop a classification model where, initially, eight types of PaDEL fingerprints were used for k-nearest neighbor model development. A consensus model constructed using Extended-CDK, PubChem and Substructure count fingerprint-based models was found to be a robust predictor of hERG activity. This consensus model demonstrated sensitivity and specificity values of 0.78 and 0.61 for the internal dataset compounds and 0.63 and 0.54 for the external (PubChem) dataset compounds, respectively. This model has identified the highest number of true positives (i.e. 140) from the PubChem dataset so far, as compared to other published models, and can potentially serve as a basis for the prediction of hERG active compounds. Validating this model against FDA-withdrawn substances indicated that it may even be useful for differentiating between mechanisms underlying QT prolongation.
Journal of Nanobiotechnology | 2014
Louise Elmlund; Subramanian Suriyanarayanan; Jesper G. Wiklander; Teodor Aastrup; Ian A. Nicholls
European Polymer Journal | 2015
Kerstin Golker; Björn C. G. Karlsson; Jesper G. Wiklander; Annika M. Rosengren; Ian A. Nicholls
Archive | 2013
Ian A. Nicholls; Håkan S. Andersson; Kerstin Golker; Henning Henschel; Björn C. G. Karlsson; Gustaf D. Olsson; Annika M. Rosengren; Siamak Shoravi; Jesper G. Wiklander; Susanne Wikman
Organic and Biomolecular Chemistry | 2016
Siamak Shoravi; Gustaf D. Olsson; Björn C. G. Karlsson; Fredrik Bexborn; Younes Abghoui; Javed Hussain; Jesper G. Wiklander; Ian A. Nicholls
Archive | 2014
Louise Elmlund; Subramanian Suriyanarayanan; Jesper G. Wiklander; Ian A. Nicholls