MIPs logo MIPdatabase      MIP2020 Conference logo Use this space
Custom Search
Reference type: Journal
Authors: Lv YQ, Lin ZX, Tan TW, Feng W, Qin PY, Li C
Article Title: Application of molecular dynamics modeling for the prediction of selective adsorption properties of dimethoate imprinting polymer.
Publication date: 2008
Journal: Sensors and Actuators B: Chemical
Volume: 133
Issue: (1)
Page numbers: 15-23.
DOI: 10.1016/j.snb.2008.01.067
Alternative URL: http://www.sciencedirect.com/science/article/B6THH-4S1C896-1/1/53e34f54be1203be150bc61a93207110

Abstract: The selective adsorption properties of dimethoate imprinting polymers were studied by computational and conformational methods at molecular level through a molecular dynamics (MD) simulation. The MD modeling was carried out for different molecular systems to investigate the recognition mechanism by predicting the interaction energy differences and indicating the active site groups. The MD simulation was confirmed through chromatographic evaluation of dimethoate on the molecularly imprinted polymer (MIP) and non-imprinted polymer (NIP) columns. Both MD modeling and chromatographic evaluations show that the MIP based on butyl methacrylate (BMA) functional monomer had the best selective recognition for dimethoate compared to other functional monomers including methyl methacrylate (MMA) and ethyl methacrylate (EMA). Two parameters, the imprinting factor indicator (IFindicator) and the competitive factor indicator (CFindicator), were defined according to the interaction energy difference to give an insight into the imprinting selectivity of MIP to dimethoate versus other structurally related organophosphorus pesticides (OPs). The influences of the rebinding solvents on the adsorption properties of MIP were also investigated. It was found that a good rebinding solvent should have less affinity with both template and polymer and a good solubility, and a large self-association among solvent molecules could enhance the affinity between template and MIP. The results of MD simulation were comparatively in good agreement with those of chromatographic evaluation, and indicated the MD simulation could be an effective tool for the design of MIP
Template and target information: dimethoate
Author keywords: molecularly imprinted polymer, Dimethoate, adsorption property, Molecular dynamics modeling, Chromatographic evaluation


  mipdatabase.com logo imprinters do it in bulk shirt  Science Teacher peptide mug  Perpetual student shirt

Molecules Special Issue call      Appeal for information






 

Join the Society for Molecular Imprinting
Logo of the Society for Molecular Imprinting

New items RSS feed
new items RSS feed  View latest updates

Sign-up for e-mail updates:
Choose between receiving an occasional newsletter or more frequent e-mail alerts.
Click here to go to the sign-up page.


Is your name elemental or peptidic? Enter your name and find out by clicking either of the buttons below!
Other products you may like:
view listings for MIP books on eBay:



Mickey Mouse 90th Anniversary banner