A molecular dynamics study on the transport of a charged biomolecule in a polymeric adsorbent medium and its adsorption onto a charged ligand

Journal of Chemical Physics

Volumn 133, Issue 8, 2010, Pages

  Riccardi, E ^a   Wang, J C ^a   Liapis, A I ^a,b  

^a University of Missouri Rolla   (United States)

^b DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE MOLECULES; ADSORPTION CAPACITIES; BIO SEPARATION; BIOCATALYSIS; CHARGED LIGANDS; COARSE GRAIN MODEL; COMPACT STRUCTURES; COMPUTATIONAL CHALLENGES; COUNTERIONS; DESIGN AND CONSTRUCTION; IMMOBILIZED LIGANDS; ION-EXCHANGE CHROMATOGRAPHY; LIGAND COMPLEXES; MASS TRANSPORT COEFFICIENTS; MODELING AND ANALYSIS; MOLECULAR DYNAMICS MODELING; MULTI-SITE; POLYMERIC ADSORBENT; POLYMERIC MOLECULES; PORE VOLUME; POROUS ADSORBENT; POROUS MEDIUM; SIMULATION APPROACH; TRANSPORT PROCESS; VOLUME EXCLUSION EFFECTS;

ADSORBATES; ADSORPTION; BIOMOLECULES; CHROMATOGRAPHY; COMPLEXATION; COMPUTER SIMULATION; ION EXCHANGE; KNOWLEDGE BASED SYSTEMS; MOLECULAR DYNAMICS; MOLECULES; POLYMERS; POROUS MATERIALS;

LIGANDS;

ARGIPRESSIN[1 DEAMINO]; IMMOBILIZED ENZYME; LIGAND; SOLVENT; WATER;

ADSORPTION; ARTICLE; BIOCATALYSIS; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; POROSITY; SURFACE PROPERTY; TRANSPORT AT THE CELLULAR LEVEL;

ADSORPTION; BIOCATALYSIS; BIOLOGICAL TRANSPORT; DEAMINO ARGININE VASOPRESSIN; ENZYMES, IMMOBILIZED; LIGANDS; MOLECULAR DYNAMICS SIMULATION; POROSITY; SOLVENTS; SURFACE PROPERTIES; WATER;

EID: 77956306873     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3473930     Document Type: Article

References (44)

1. R. G. Harrison, P. Todd, S. R. Rudge, and D. R. Petrides, Bioseperation Science and Engineering (Oxford University Press, New York, 2003).
2. C. F. Poole, The Essence of Chromatography (Elsevier, Amsterdam, 2003).
3. H. Berg, H. Hansson, and L. Kagedal, " Adsorption/separation method and a medium for adsorption/separation.," U.S. Patent No. 6,428,707 B1, 6 August 2002.
4. A. I. Liapis, B. A. Grimes, K. M. Lacki, and I. Neretnieks, J. Chromatogr. A ZZZZZZ 921, 135 (2001). 10.1016/S0021-9673(01)00878-0
5. X. Zhang, B. A. Grimes, J. -C. Wang, K. M. Lacki, and A. I. Liapis, J. Colloid Interface Sci. JCISA5 0021-9797 273, 22 (2004). 10.1016/j.jcis.2003.10. 015
6. B. -L. Johansson, M. Belew, S. Eriksson, G. Glad, O. Lind, J. -L. Maloisel, and N. Norman, J. Chromatogr. A ZZZZZZ 1016, 21 (2003). 10.1016/S0021-9673(03)01140-3
7. B. -L. Johansson, M. Belew, S. Eriksson, G. Glad, O. Lind, J. -L. Maloisel, and N. Norman, J. Chromatogr. A ZZZZZZ 1016, 35 (2003). 10.1016/S0021-9673(03)01141-5
8. X. Zhang, J. -C. Wang, K. M. Lacki, and A. I. Liapis, J. Phys. Chem. B JPCBFK 1089-5647 109, 21028 (2005). 10.1021/jp053421h
9. A. I. Liapis and B. A. Grimes, J. Sep. Sci. JSSCCJ 1615-9306 28, 1909 (2005). 10.1002/jssc.200500240
10. C. Harinarayan, J. Mueller, A. Ljunglöf, R. Fahrner, J. M. Van Alstine, and R. van Reis, Biotechnol. Bioeng. BIBIAU 0006-3592 95, 775 (2006). 10.1002/bit.21080
11. A. I. Liapis and B. A. Grimes, J. Sep. Sci. JSSCCJ 1615-9306 30, 648 (2007). 10.1002/jssc.200600421
12. A. Ljunglöf, K. M. Lacki, J. Mueller, C. Harinarayan, R. van Reis, R. Fahrner, and J. M. Van Alstine, Biotechnol. Bioeng. BIBIAU 0006-3592 96, 515 (2007). 10.1002/bit.21124
13. A. I. Liapis and B. A. Grimes, Sep. Purif. Technol. SPUTFP 1383-5866 59, 342 (2008). 10.1016/j.seppur.2007.07.021
14. E. Riccardi, J. -C. Wang, and A. I. Liapis, J. Phys. Chem. B JPCBFK 1089-5647 112, 7478 (2008). 10.1021/jp800078v
15. E. Riccardi, J. -C. Wang, and A. I. Liapis, J. Phys. Chem. B JPCBFK 1089-5647 113, 2327 (2009).
16. E. Riccardi, J. -C. Wang, and A. I. Liapis, J. Chromatogr. Sci. JCHSBZ 0021-9665 47, 459 (2009).
17. M. Sahimi, G. R. Gavalas, and T. T. Tsotsis, Chem. Eng. Sci. CESCAC 0009-2509 45, 1443 (1990). 10.1016/0009-2509(90)80001-U
18. A. I. Liapis, Math. Model. Sci. Comput. 1, 3 (1993).
19. F. A. L. Dullien, Porous Media: Fluid Transport and Pore Structure (Academic, New York, 1992).
20. D. Stauffer and A. Aharony, Introduction to Percolation Theory (Taylor and Francis, London, 1992).
21. J. J. Meyers and A. I. Liapis, J. Chromatogr. A ZZZZZZ 827, 197 (1998). 10.1016/S0021-9673(98)00658-X
22. J. J. Meyers and A. I. Liapis, J. Chromatogr. A ZZZZZZ 852, 3 (1999). 10.1016/S0021-9673(99)00443-4
23. J. J. Meyers, O. K. Crosser, and A. I. Liapis, J. Biochem. Biophys. Methods JBBMDG 0165-022X 49, 123 (2001). 10.1016/S0165-022X(01)00193-2
24. E. Riccardi, J. -C. Wang, and A. I. Liapis, J. Sep. Sci. JSSCCJ 1615-9306 32, 3084 (2009). 10.1002/jssc.200900180
25. A. Ljunglöf and J. Thömmes, J. Chromatogr. A ZZZZZZ 813, 387 (1998). 10.1016/S0021-9673(98)00378-1
26. B. Walse, J. Kihlberg, and T. Drakenberg, Eur. J. Biochem. EJBCAI 0014-2956 252, 428 (1998). 10.1046/j.1432-1327.1998.2520428.x
27. V. Molinero and W. A. Goddard, J. Phys. Chem. B JPCBFK 1089-5647 108, 1414 (2004). 10.1021/jp0354752
28. D. C. Rapaport, The Art of Molecular Dynamic Simulation (Cambridge University Press, New York, 1995).
29. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
30. R. D. Lins and H. H. Hünenberger, J. Comput. Chem. JCCHDD 0192-8651 26, 1400 (2005). 10.1002/jcc.20275
31. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, and P. Weiner, J. Am. Chem. Soc. JACSAT 0002-7863 106, 765 (1984). 10.1021/ja00315a051
32. L. Dunfield, A. Burgess, and H. Scheraga, J. Phys. Chem. JPCHAX 0022-3654 82, 2609 (1978). 10.1021/j100513a014
33. W. Jorgensen, J. Am. Chem. Soc. JACSAT 0002-7863 103, 335 (1981). 10.1021/ja00392a016
34. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwll, and P. A. Kollman, J. Am. Chem. Soc. JACSAT 0002-7863 117, 5179 (1995). 10.1021/ja00124a002
35. X. Zhang, J. -C. Wang, K. M. Lacki, and A. I. Liapis, J. Colloid Interface Sci. JCISA5 0021-9797 277, 483 (2004). 10.1016/j.jcis.2004.04.048
36. X. Zhang, J. -C. Wang, K. M. Lacki, and A. I. Liapis, J. Colloid Interface Sci. JCISA5 0021-9797 290, 373 (2005). 10.1016/j.jcis.2005.04.076
37. I. G. Tironi, R. Sperb, P. E. Smith, and W. F. van Gunsteren, J. Chem. Phys. JCPSA6 0021-9606 102, 5451 (1995). 10.1063/1.469273
38. J. L. F. Abascal and C. Vega, J. Chem. Phys. JCPSA6 0021-9606 123, 234505 (2005). 10.1063/1.2121687
39. M. Martin-Conde, L. G. MacDowell, and C. Vega, J. Chem. Phys. JCPSA6 0021-9606 125, 116101 (2006). 10.1063/1.2354150
40. A. Grossfield, P. Ren, and J. W. Ponder, J. Am. Chem. Soc. JACSAT 0002-7863 125, 15671 (2003). 10.1021/ja037005r
41. D. Brown and J. H. R. Clarke, Mol. Phys. MOPHAM 0026-8976 51, 1243 (1984). 10.1080/00268978400100801
42. E. Riccardi, Ph.D. dissertation, Department of Chemical and Biological Engineering, Missouri University of Science and Technology, Rolla, Missouri, 2009.
43. B. H. Arve and A. I. Liapis, AIChE J. AICEAC 0001-1541 33, 179 (1987). 10.1002/aic.690330203
44. B. H. Arve and A. I. Liapis, Biotechnol. Bioeng. BIBIAU 0006-3592 32, 616 (1988). 10.1002/bit.260320506