Molecular dynamics simulations of pregelification mixtures for the production of imprinted xerogels

Langmuir

Volumn 27, Issue 8, 2011, Pages 5062-5070

  Azenha, Manuel ^a   Szefczyk, Borys ^a,b   Loureiro, Dianne ^a   Kathirvel, Porkodi ^a   Cordeiro, M Natália D S ^a   Fernando Silva, António ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION NUMBER; GAIN INSIGHT; GEL NETWORKS; HYDROPHOBIC INTERACTIONS; HYDROPHOBIC SPECIES; IMPRINTING PROCESS; INTERMEDIATE STAGE; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR IMPRINTING; ORGANIC FUNCTIONAL GROUPS; ORGANIC GROUP; PARAMETRIZATIONS; RADIAL DISTRIBUTION FUNCTIONS; SELF AGGREGATION; SILICATE SPECIES; SIMULATED MIXTURES; SIMULATION RESULT; TEMPLATE MOLECULES;

DISTRIBUTION FUNCTIONS; FUNCTIONAL GROUPS; HYDROPHOBICITY; METHANOL; MOLECULAR DYNAMICS; SILICATES; SOL-GEL PROCESS; XEROGELS;

MIXTURES;

EID: 79953842301     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la200032e     Document Type: Article

References (27)

1. Collinson, M. Crit. Rev. Anal. Chem. 1999, 29, 289
2. Raman, N.; Anderson, M.; Brinker, C. Chem. Mater. 1996, 8, 1682
3. Komiyama, M.; Takeuchi, T.; Mukawa, T.; Asanuma, H. Molecular Imprinting: From Fundamentals to Applications; Wiley: Weinheim, Germany, 2003.
4. Sellergren, B. Molecularly Imprinted Polymers: Man-Made Mimics of Antibodies and Their Applications in Analytical Chemistry; Elsevier: Amsterdam, 2001.
5. Zhang, H.; Ye, L.; Mosbach, K. J. Mol. Recognit. 2006, 19, 248
6. Sellergren, B. J. Chromatogr., A 2001, 906, 227
7. Díaz-García, M.; Laíno, R. Microchim. Acta 2005, 149, 19
8. Fujiwara, M.; Nishiyama, I.; Yamamura, M.; Ohtsuki, S.; Nomura, R. Anal. Chem. 2004, 76, 2374
9. Nicholls, I.; Andersson, H.; Charlton, C.; Henschel, H.; Karlsson, B.; Karlsson, J.; OMahony, J.; Rosengren, A.; Rosengren, K.; Wikman, S. Biosens. Bioelectron. 2009, 25, 543
10. OMahony, J.; Karlsson, B.; Mizaikoff, B.; Nicholls, I. Analyst 2007, 132, 1161
11. Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D. J. Phys. Chem. A 2001, 105, 1909
12. Pereira, J.; Catlow, C.; Price, G. J. Phys. Chem. A 2002, 106, 130
13. Azenha, M.; Kathirvel, P.; Nogueira, P.; Fernando-Silva, A. Biosens. Bioelectron. 2008, 23, 1843
14. Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. J. Comput. Chem. 2005, 26, 1701
15. Szefczyk, B.; Franco, R.; Gomes, J. A. N. F.; Cordeiro, M. N. D. S. J. Mol. Struct.: THEOCHEM 2010, 946, 8387
16. Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. J. Am. Chem. Soc. 1996, 118, 11225
17. Jorge, M.; Gomes, J. R. B.; Cordeiro, M. N. D. S.; Seaton, N. A. J. Am. Chem. Soc. 2007, 129, 15414
18. Jorge, M.; Gomes, J. R. B.; Cordeiro, M. N. D. S.; Seaton, N. A. J. Phys. Chem. B 2009, 113, 708
19. Schmidt, M.; Baldridge, K.; Boatz, J.; Elbert, S.; Gordon, M.; Jensen, J.; Koseki, S.; Matsunaga, N.; Nguyen, K.; Su, S.; Windus, T.; Dupuis, M.; Montgomery, J. J. Comput. Chem. 1993, 14, 1347
20. Trinh, T. T.; Jansen, A. P.; van Santen, R. A.; Meijer, E. J. Phys. Chem. Chem. Phys. 2009, 11, 5092
21. Bussi, G.; Donadio, D.; Parrinello, M. J. Chem. Phys. 2007, 126, 014101
22. Parrinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 7182
23. Nosé, S.; Klein, M. L. Mol. Phys. 1983, 50, 1055
24. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926
25. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089
26. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33
27. Guardia, L.; Badía-Laíño, R.; Díaz-Garcia, M. E.; Ania, C. O.; Parra, J. B. Biosens. Bioelectron. 2008, 23, 1101