A systematic procedure to build a relaxed dense-phase atomistic representation of a complex amorphous polymer using a coarse-grained modeling approach

Polymer

Volumn 50, Issue 16, 2009, Pages 4139-4149

  Li, Xianfeng ^a   Latour, Robert A ^a  

^a Clemson University   (United States)

Author keywords

Coarse graining; Poly(DTB succinate); Reverse mapping

Indexed keywords

AMINO ACIDS; CHAINS; DISTRIBUTION FUNCTIONS; FUNCTIONAL POLYMERS; ITERATIVE METHODS; MAPPING; MEDICAL APPLICATIONS; MOLECULAR DYNAMICS; STRUCTURAL PROPERTIES;

ATOMISTIC REPRESENTATION; BIOMEDICAL APPLICATIONS; COARSE GRAINED MODELS; COARSE GRAINING; COMPUTATIONAL APPROACH; ENVIRONMENTAL CONDITIONS; POLY(DTB SUCCINATE); REVERSE MAPPING;

BIODEGRADABLE POLYMERS;

BIODEGRADABILITY; BIOMEDICAL USE; COMPUTER SIMULATION; POLYMER; STRUCTURAL PROPERTY;

EID: 67650941747     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2009.06.055     Document Type: Article

References (38)

1. Xue L., and Greisler H.P. J Vasc Surg 37 (2003) 472
2. Panyam J., and Labhasetwar V. Adv Drug Deliv Rev 55 (2003) 329
3. Langer R., and Vacanti J. Science 260 (1995) 920
4. Kumar N., Ravikumar M.N., and Domb A.J. Adv Drug Deliv Rev 53 (2001) 23
5. Brocchini J., James K., Tangpasuthadol V., and Kohn J. J Biomed Mater Res 42 (1998) 66
6. Brocchini S., James K., and Tangpasuthadol V. J Am Chem Soc 119 (1997) 4553
7. Latour R.A. Biomaterials: protein-surface interactions. In: Wnek G.E., and Bowlin G.L. (Eds). The encyclopedia of biomaterials and bioengineering. 2nd ed. vol. 1 (2008), Informa Healthcare 270
8. Kholodovych V., Smith J.R., Knight D., Abramson S., Kohn J., and Welsh W.J. Polymer 45 (2004) 7367
9. Smith J.R., Seyda A., Weber N., Knight D., Abramson S., and Kohn J. Macromol Rapid Commun 25 (2004) 127
10. Sousa A., Aitouchen A., and Libera M. Ultramicroscopy 106 (2006) 130
11. Sharma R.I., Kohn J., and Moghe P.V. J Biomed Mater Res 69 (2004) 114
12. Gubskaya A.V., Kholodovych V., Knight D., Kohn J., and Welsh W.J. Polymer 48 (2007) 5788
13. Baumgartner A. Annu Rev Phys Chem 35 (1984) 419
14. Shelley J.C., Shelley M.Y., Reeder R.C., Bandyopadhyay S., and Klein M.L. J Phys Chem B 105 (2001) 4464
15. Shelley J.C., Shelley M.Y., Reeder R.C., Bandyopadhyay S., Moore P.B., and Klein M.L. J Phys Chem B 105 (2001) 9785
16. Guerrault X., Rousseau B., and Farago J. J Chem Phys 121 (2004) 6538
17. Tschöp W., Kremer K., Batoulis J., Bürger T., and Hahn O. Acta Polym 49 (1998) 61
18. León S., van der Vegt N., Delle Site L., and Kremer K. Macromolecules 38 (2005) 8078
19. Hess B., León S., van der Vegt N., and Kremer K. Soft Matter 2 (2006) 409
20. Li X., Kou D., Rao S., and Liang H. J Chem Phys 124 (2006) 204909
21. Srinivas G., Discher D.E., and Klein M.L. Nat Mater 3 (2003) 638
22. Ortiz V., Nielsen S.O., Klein M.L., and Discher D.E. J Polym Sci B Polym Phys 44 (2006) 1907
23. Murat M., and Kremer K. J Chem Phys 108 (1998) 4340
24. Brooks B.R., Bruccoleri R.E., Olafson B.D., States D.J., Swaminathan S., and Karplus M. J Comput Chem 4 (1983) 187
25. MacKerell A.D., Bashford D., Bellott M., Dunbrack R.L., Evanseck J.D., Field M.J., et al. J Phys Chem B 102 (1998) 3586
26. Hariharan P.C., and Pople J.A. Theor Chim Acta 28 (1973) 213
27. Francl M.M., Pietro W.J., Hehre W.J., Binkley J.S., Gordon M.S., DeFrees D.J., et al. J Chem Phys 77 (1982) 3654
28. Dinur U., and Hagler A.T. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in computational chemistry vol. 2 (1991), VCH Publishers, New York 99
29. Maple J.R., Hwang M.J., Stockfisch T.P., Dinur U., Waldman M., Ewig C.S., et al. J Comput Chem 15 (1994) 162
30. Müller-Plathe F. Chem Phys Chem 3 (2002) 754
31. Reith D., Meyer H., and Müller-Plathe F. Macromolecules 34 (2001) 2335
32. Waldman M., and Hagler A.T. J Comput Chem 14 (1993) 1077
33. Soper A.K. Chem Phys 202 (1996) 295
34. Allen M.P., and Tildesley D.J. Computer simulation of liquids (1987), Clarendon Press, Oxford
35. Internal correspondence from the group of Dr. Knight D, Rutgers University.
36. Doi M., and Edwards S.F. The theory of polymer dynamics (1986), Clarendon, Oxford
37. Habenschuss A., Tsige M., Curro J.G., Grest G.S., and Nath S.K. Macromolecules 40 (2007) 7036
38. Mitchell G.R., Rosi-Schwartz B., Ward D.J., and Warner M. Local order in polymer glasses and melts. Philos Trans Phys Sci Eng 348 (1994) 97