Development of a model for the rational design of molecular imprinted polymer: Computational approach for combined molecular dynamics/quantum mechanics calculations

Analytica Chimica Acta

Volumn 647, Issue 1, 2009, Pages 117-124

  Dong, Cunku ^a   Li, Xin ^a   Guo, Zechong ^a   Qi, Jingyao ^a  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Acetochlor; Density functional theory; Molecular dynamics; Molecular imprinted polymer

Indexed keywords

ACETOCHLOR; ADSORPTION METHOD; ANALYTE; COMPUTATIONAL APPROACH; CROSSLINKER; FUNCTIONAL MONOMER; H NMR SPECTROSCOPY; IMPRINTING PROCESS; MD SIMULATION; METHYLENE BISACRYLAMIDE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR IMPRINTED POLYMER; MOLECULAR IMPRINTED POLYMERS; MOLECULAR LEVELS; MOLECULARLY IMPRINTED POLYMER; POROGEN; QUANTUM MECHANICS; RATIONAL DESIGN; REMOVAL EFFICIENCIES; SELECTIVE BINDING; SITE FORMATION; THEORETICAL CALCULATIONS; VIRTUAL LIBRARIES;

ACETONITRILE; ADSORPTION; BINDING ENERGY; BINDING SITES; CARBON TETRACHLORIDE; DIGITAL LIBRARIES; DYNAMICS; EMULSIFICATION; EMULSION POLYMERIZATION; FUNCTIONAL POLYMERS; HERBICIDES; MOLECULAR DYNAMICS; MONOMERS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANIC POLYMERS; PLASMA WAVES; POLYMERS; QUANTUM THEORY; REMOVAL; SYNTHESIS (CHEMICAL); SYSTEMS ENGINEERING;

DENSITY FUNCTIONAL THEORY;

ACETOCHLOR; DIVINYLBENZENE; HERBICIDE; MONOMER; N,N' METHYLENEBISACRYLAMIDE; POLYMER; SOLVENT;

ADSORPTION; ARTICLE; BINDING SITE; COMPUTER SIMULATION; CONTROLLED STUDY; CROSS LINKING; EMULSION; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR IMPRINTING; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULAR PROBE; POLYMERIZATION; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM MECHANICS; RELIABILITY; SYNTHESIS;

EID: 67649380524     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2009.05.040     Document Type: Article

References (33)

1. Karim K., Breton F., Rouillon R., Piletska E.V., Guerreiro A., Chianella I., and Piletsky S.A. Adv. Drug. Deliv. Rev. 57 (2005) 1795
2. Piletsky S.A., Karim K., Piletska E.V., Day C.J., Freebairn K.W., Legge C., and Turner A.P.F. Analyst 126 (2001) 1826
3. Chianella I., Lotierzo M., Piletsky S.A., Tothill I.E., Chen B., Karim K., and Turner A.P.F. Anal. Chem. 74 (2002) 1288
4. Turner N.W., Piletska E.V., Karim K., Whitcombe M., Malecha M., Magan N., Baggiani C., and Piletsky S.A. Biosens. Bioelectron. 20 (2004) 1060
5. Piletska E.V., Turner N.W., Turner A.P.F., and Piletsky S.A. J. Control. Release 108 (2005) 132
6. Piletska E.V., Romero-Guerra M., Guerreiro A.R., Karim K., Turner A.P.F., and Piletsky S.A. Anal. Chim. Acta 54 (2005) 47
7. Chianella I., Karim K., Preston C., and Piletsky S.A. Anal. Chim. Acta 559 (2006) 73
8. Breton F., Rouillon R., Piletska E.V., Karim K., Guerreiro A., Chianella I., and Piletsky S.A. Biosens. Bioelectron. 22 (2007) 1948
9. Molinelli A., O'Mahony J., Nolan K., Smyth M.R., Jakusch M., and Mizaikoff B. Anal. Chem. 77 (2005) 5196
10. Wei S.T., Jakusch M., and Mizaikoff B. Anal. Chim. Acta 578 (2006) 50
11. O'Mahony J., Karlsson B.C.G., Mizaikoff B., and Nicholls I.A. Analyst 132 (2007) 1161
12. Wei S.T., Jakusch M., and Mizaikoff B. Anal. Bioanal. Chem. 389 (2007) 423
13. Pavel D., and Lagowski J. Polymer 46 (2005) 7528
14. Pavel D., and Lagowski J. Polymer 46 (2005) 7543
15. Pavel D., Lagowski J., and Lepage C.J. Polymer 47 (2006) 8389
16. Diňeiro Y., Menéndez M.I., Blanco-López M.C., Lobo-Castaňón M.J., Miranda-Ordieres A.J., and Tuňón-Blanco P. Anal. Chem. 77 (2005) 6741
17. Diňeiro Y., Menéndez M.I., Blanco-López M.C., Lobo-Castaňón M.J., Miranda-Ordieres A.J., and Tuňón-Blanco P. Biosens. Bioelectron. 22 (2006) 364
18. Wu L.Q., Sun B.W., Li Y.Z., and Chang W.B. Analyst 128 (2003) 944
19. Wu L.Q., and Li Y.Z. J. Mol. Recognit. 17 (2004) 567
20. Wu L.Q., Zhu K.C., Zhao M.P., and Li Y.Z. Anal. Chim. Acta 49 (2005) 39
21. Dong W.G., Yan M., Zhang M.L., Liu Z., and Li Y.M. Anal. Chim. Acta 542 (2005) 186
22. Dong W.G., Yan M., Liu Z., Wu G.S., and Li Y.M. Sep. Sci. Technol. 53 (2007) 183
23. Farrington K., Magner E., and Regan F. Anal. Chim. Acta 566 (2006) 60
24. Farrington K., and Regan F. Biosens. Bioelectron. 22 (2007) 1138
25. Liu Y., Wang F., Tan T.W., and Lei M. Anal. Chim. Acta 581 (2007) 137
26. Lv Y.Q., Lin Z.X., Feng W., Zhou X., and Tan T.W. Biochem. Eng. J. 36 (2007) 221
27. Azenha M., Kathirvel P., Nogueira P., and Fernando-Silva A. Biosens. Bioelectron. 23 (2008) 1843
28. Yao J.H., Li X., and Qin W. Anal. Chim. Acta 610 (2008) 282
29. Liu R.G., Li X., Li Y.Q., Jin P.F., Qin W., and Qi J.Y. Biosens. Bioelectron. (2009) 10.1016/j.bios.2009.01.039
30. Van Der Spoel D., Lindahl E., Hess B., Groenhof G., Mark A.E., and Berendsen H.J. J. Comput. Chem. 386 (2005) 1701
31. Humphrey W., Dalke A., and Schulten K. J. Mol. Graph. 14 (1996) 33
32. Maurizio C., Vincenzo B., Roberto C., and Jacopo T. Chem. Phys. Lett. 255 (1996) 327
33. Ireta J., Neugebauer J., and Scheffer W. J. Phys. Chem. A 108 (2004) 5692