Study properties of molecular imprinting polymer using a computational approach

Wu, Liqing; Sun, Bai; Li, Yuanzong; Chang, Wen‐Bao

doi:10.1039/b212731h

Cited by 92 publications

(55 citation statements)

References 33 publications

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“…The approach was successfully used in the design of MIPs for ephedrine, 933 creatinine 469 and the cyanobacterial toxin, microcystin-LR. 934 Computer modelling of the pre-polymerization complex has also been employed to predict the chromatographic behaviour of MIP stationary phases by Wu et al 935 The order of the calculated binding constant was reflected in the capacity factors of the corresponding MIP columns for a series of aromatic templates.Spectroscopic studies of the pre-polymerization complex. Direct observation of complexation between monomers and template molecules or their analogues has been observed by changes in spectroscopic properties of the mixtures.…”

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confidence: 99%

Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003

Andersson²,

et al. 2006

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Over 1450 references to original papers, reviews and monographs have herein been collected to document the development of molecular imprinting science and technology from the serendipitous discovery of Polyakov in 1931 to recent attempts to implement and understand the principles underlying the technique and its use in a range of application areas. In the presentation of the assembled references, a section presenting reviews and monographs covering the area is followed by papers dealing with fundamental aspects of molecular imprinting and the development of novel polymer formats. Thereafter, literature describing attempts to apply these polymeric materials to a range of application areas is presented.

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confidence: 99%

Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003

Andersson²,

et al. 2006

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“…The higher the IF value is, the higher the adsorption selectivity is (Wu et al 2003). The calculated IF for EICBs was 4.22, which demonstrates the good template recognition ability and adsorption selectivity of EICBs.…”

Section: Selectivity Of Eicbsmentioning

confidence: 74%

The effective and selective separation of (−)-epigallocatechin gallate by molecularly imprinted chitosan beads

Jing

Yin

2017

J Food Sci Technol

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The (2)-epigallocatechin gallate (EGCG) imprinted chitosan beads (EICBs) were fabricated for the effective and selective separation of EGCG. The EGCG molecules interacted with the amino groups of chitosan in the imprinting process, resulting in a highly porous structure of EICBs and more adsorption sites. Consequently, EICBs exhibited better adsorption performance than nonimprinted chitosan beads. The maximum adsorption capacity of EGCG onto EICBs reached 135.50 mg/g at 313 K. The imprinting factor of EICBs was 4.22, indicating that EICBs possess good recognition ability and selectivity for EGCG. After five cycles of reuse, only a slight decrease (7.77%) in the adsorption capacity was observed, demonstrating the satisfactory reusability of EICBs. Furthermore, the adsorption of EGCG onto EICBs is deduced to be the monolayer adsorption on an energetically homogeneous surface; the hydrogen bonding between EGCG and EICBs is the main driving force for the adsorption. Our studies suggest that EICBs have a great potential for the effective and selective separation of EGCG.

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“…Therefore, the calculated sequence of binding strength is affected only slightly and the error caused by the solvent effect is acceptable. Our previous work also demonstrated that the computational model could be applied in this case (Wu et al, 2003). (2) The influence of cross-linkers is neglected to avoid too much data in the computational system.…”

Section: Establishment Of Computational Modelmentioning

confidence: 99%

“…A correlation was found to exist between the binding energy and the retention factor under our experimental conditions (Wu et al, 2003). In the present paper, the method has been developed and expanded to study the analogues (non-template molecules) of related MIPs.…”

Section: Introductionmentioning

confidence: 95%

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Study on the recognition of templates and their analogues on molecularly imprinted polymer using computational and conformational analysis approaches

2004

J of Molecular Recognition

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A simplified computational model was proposed to simulate the synthesis of molecularly imprinted polymers (MIP), removal of template and recognition of the template and its analogues by MIP. The MIPs with nicotinamide and iso-nicotinamide as templates were prepared using methacrylic acid as functional monomer. Based on our computational model, the interaction energies between the monomer and the template or its analogues were calculated, which were well correlated with the retention factors and imprinting factors obtained on HPLC columns packed with the corresponding MIP particles. The imprinting effects of the template and its analogues were also investigated from the viewpoint of conformational analysis. The computational data were successfully used to predict the chromatographic behaviour of some chemicals in separation on HPLC columns. We believe that the computational method will find application in designing monomers for MIP synthesis and in studying recognition of templates and their analogues on MIP.

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Study properties of molecular imprinting polymer using a computational approach

Cited by 92 publications

References 33 publications

Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003

Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003

The effective and selective separation of (−)-epigallocatechin gallate by molecularly imprinted chitosan beads

Study on the recognition of templates and their analogues on molecularly imprinted polymer using computational and conformational analysis approaches

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