Application of molecular dynamics modeling for the prediction of selective adsorption properties of dimethoate imprinting polymer

Sensors and Actuators, B: Chemical

Volumn 133, Issue 1, 2008, Pages 15-23

  Lv, Yongqin ^a   Lin, Zhixing ^a   Tan, Tianwei ^a   Feng, Wei ^a   Qin, Peiyong ^a   Li, Cong ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

Adsorption property; Chromatographic evaluation; Dimethoate; Molecular dynamics modeling; Molecularly imprinted polymer

Indexed keywords

ADSORPTION; DYNAMICS; ESTERS; FORECASTING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; MONOMERS; ORGANIC POLYMERS; PLASMA WAVES; POLYMERS; QUANTUM CHEMISTRY;

ACTIVE SITES; BUTYL METHACRYLATE (PBMA); CHROMATOGRAPHIC EVALUATION; DIMETHOATE (DMT); ETHYL METHACRYLATE (PEMA); FUNCTIONAL MONOMERS; IMPRINTING FACTOR; IMPRINTING POLYMERS; INTERACTION ENERGIES; MD SIMULATIONS; METHYL METHACRYLATE (PS PMMA); MOLECULAR DYNAMICS MODELING; MOLECULAR LEVELS; MOLECULAR SYSTEMS; MOLECULAR-DYNAMICS (MD) SIMULATIONS; MOLECULARLY IMPRINTED POLYMER (MIP); NON IMPRINTED POLYMER (NIP); RECOGNITION MECHANISM; SELECTIVE ADSORPTION; SELECTIVE RECOGNITION;

CHEMICALS;

EID: 46449086105     PISSN: 09254005     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.snb.2008.01.067     Document Type: Article

References (30)

1. 31P NMR study of phosphonate binding sites in guanidine-functionalized, molecular imprinted silica xerogels. Chem. Mater. 12 (2000) 1400-1407
2. Caro E., Masque N., Marce R.M., Borrull F., Cormack P.A.G., and Sherrington D.C. Non-covalent and semi-covalent molecularly imprinted polymers for selective on-line solid-phase extraction of 4-nitrophenol from water samples. J. Chromatogr. A 963 (2002) 169-178
3. Caro E., Marce R.M., Cormack P.A.G., Sherrington D.C., and Borrull F. On-line solid-phase extraction with molecularly imprinted polymers to selectively extract substituted 4-chlorophenols and 4-nitrophenol from water. J. Chromatogr. A 995 (2003) 233-238
4. Mena M.L., Martínez-Ruiz P., Reviejo A.J., and Pingarron J.M. Molecularly imprinted polymers for on-line preconcentration by solid phase extraction of pirimicarb in water samples. Anal. Chim. Acta 451 (2002) 297-304
5. Navarro-Villoslada F., Vicente B.S., and Moreno-Bondi M.C. Application of multivariate analysis to the screening of molecularly imprinted polymers for bisphenol A. Anal. Chim. Acta 504 (2004) 149-162
6. Kawaguchi M., Hayatsu Y., Nakata H., Ishii Y., Ito R., Saito K., and Nakazawa H. Molecularly imprinted solid phase extraction using stable isotope labeled compounds as template and liquid chromatography-mass spectrometry for trace analysis of bisphenol A in water sample. Anal. Chim. Acta 539 (2005) 83-89
7. Bastide J., Cambon J.P., Breton F., Piletsky S.A., and Rouillon R. The use of molecularly imprinted polymers for extraction of sulfonylurea herbicides. Anal. Chim. Acta 542 (2005) 97-103
8. Carabias- Martínez R., Rodríguez-Gonzalo E., and Herrero-Hernández E. Determination of triazines and dealkylated and hydroxylated metabolites in river water using a propazine-imprinted polymer. J. Chromatogr. A 1085 (2005) 199-206
9. Ersöz A., Say R., and Denizli A. Ni (II) ion-imprinted solid-phase extraction and preconcentration in aqueous solutions by packed-bed columns. Anal. Chim. Acta 502 (2004) 91-97
10. Hosoya K., Yoshizako K., Sasaki H., Kimata K., and Tanaka N. Molecular recognition towards coplanar polychlorinated biphenyls based on the porogen imprinting effects of xylenes. J. Chromatogr. A 828 (1998) 91-94
11. Huang C.Y., Syu M.J., Chang Y.S., Chang C.H., Chou T.C., and Liu B.D. A portable potentiostat for the bilirubin-specific sensor prepared from molecular imprinting. Biosens. Bioelectron. 22 (2007) 1694-1699
12. Weng C.H., Yeh W.M., Ho K.C., and Lee G.B. A microfluidic system utilizing molecularly imprinted polymer films for amperometric detection of morphine. Sens. Actuators B: Chem. 121 (2007) 576-582
13. Lakshmi D., Prasad B.B., and Sharma P.S. Creatinine sensor based on a molecularly imprinted polymer-modified hanging mercury drop electrode. Talanta 70 (2006) 272-280
14. Breton F., Rouillon R., Piletska E.V., Karim K., Guerreiro A., Chianella I., and Piletsky S.A. Virtual imprinting as a tool to design efficient MIPs for photosynthesis-inhibiting herbicides. Biosens. Bioelectron. 22 (2007) 1948-1954
15. Chianella I., Lotierzo M., Piletsky S.A., Tothill I.E., and Chen B.N. Rational design of a polymer specific for microcystin-LR using a computational approach. Anal. Chem. 74 (2002) 1288-1293
16. Chianella I., Karim K., Piletska E.V., Preston C., and Piletsky S.A. Computational design and synthesis of molecularly imprinted polymers with high binding capacity for pharmaceutical applications-model case: adsorbent for abacavir. Anal. Chim. Acta 559 (2006) 73-78
17. Pavel D., and Lagowski J. Computationally designed monomers and polymers for molecular imprinting of theophylline and its derivatives. Part I. Polymer 46 (2005) 7528-7556
18. Pavel D., Lagowski J., and Lepage C.J. Computationally designed monomers for molecular imprinting of chemical warfare agents - part V. Polymer 47 (2006) 8389-8399
19. Dineiro Y., Menendez M.I., Blanco-Lopez M.C., Lobo-Castanon M.J., Miranda-Ordieres A.J., and Tunon-Blanco P. Computational approach to the rational design of molecularly imprinted polymers for voltammetric sensing of homovanillic acid. Anal. Chem. 77 (2005) 6741-6746
20. Dineiro Y., Menendez M.I., Blanco-Lopez M.C., Lobo-Castanon M.J., Miranda-Ordieres A.J., and Tunon-Blanco P. Computational predictions and experimental affinity distributions for a homovanillic acid molecularly imprinted polymer. Biosens. Bioelectron. 22 (2006) 364-371
21. Dong W.G., Yan M., Liu Z., Wu G.S., and Li Y.M. Effects of solvents on the adsorption selectivity of molecularly imprinted polymers: molecular simulation and experimental validation. Sep. Purif. Technol. 53 (2007) 183-188
22. Andreozzi R., Ialongo G., Marotta R., and Sanchirico R. The thermal decomposition of dimethoate. J. Hazard. Mater. 64 (1999) 283-294
23. Schuettelkopf A.W., and van Aalten D.M.F. PRODRG: a tool for highthroughput crystallography of protein-ligand complexes. Acta Cryst. D60 (2004) 1355
24. D. van der Spoel, E. Lindahl, B. Hess, A.R. van Buuren, E. Apol, P.J. Meulenhoff, D.P. Tieleman, A.L.T.M. Sijbers, K.A. Feenstra, R. van Drunen, H.J.C. Berendsen, Gromacs User Manual version 3.2, Nijenborgh 4,9747 AGGroningen, The Netherlands, 2003, http://www.gromacs.org/.
25. van Gunsteren W.F., Billeter S.R., Eising A.A., Hunenberger P.H., Kruer P., Mark A.E., Scott W.R.P., and Tironi I.G. Biomolecular Simulation: The GROMOS96 Manual and User Guide (1996), Hochschulverlag AG an der ETH Zurich, Zurich, Switzerland
26. O'Mahony J., Wei S., Molinelli A., and Mizaikoff B. Imprinted polymeric materials. Insight into the nature of prepolymerization complexes of quercetin imprinted polymers. Anal. Chem. 78 (2006) 6187-6190
27. Liu Y., Wang F., Tan T.W., and Lei M. Study of the properties of molecularly imprinted polymers by computational and conformational analysis. Anal. Chim. Acta 581 (2007) 137-146
28. Lv Y.Q., Lin Z.X., Feng W., Zhou X., and Tan T.W. Selective recognition and large enrichment of dimethoate from tea leaves by molecularly imprinted polymers. Biochem. Eng. J. 36 (2007) 221-229
29. Vailaya A., and Horvath C. Retention thermodynamics in hydrophobic interaction chromatography. Ind. Eng. Chem. Res. 35 (1996) 2964-2981
30. Sellergren B., and Andersson L.I. Application of imprinted synthetic polymers in binding assay development. Methods 22 (2000) 92-106