A coarse-grained model based on morse potential for water and n-alkanes

Journal of Chemical Theory and Computation

Volumn 6, Issue 3, 2010, Pages 851-863

  Chiu, See Wing ^a   Scott, H Larry ^b   Jakobsson, Eric ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b ILLINOIS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77950112700     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct900475p     Document Type: Article

References (50)

1. Müller-Plathe, F. ChemPhysChem 2002, 3, 754.
2. Reith, D.; Pütz, M.; Müller-Plathe, F. J. Comput. Chem. 2003, 24, 1624.
3. Spyriouni, T.; Tzoumanekas, C.; Theodorou, D.; MüllerPlathe, F.; Milano, G. Macromolecules 2007, 40, 3876.
4. Wilson, M. R.; Stimson, L. M.; Ilnytskyi, J. M.; Hughes, Z. E. Computer Simulations Of Liquid Crystal Polymers And Dendrimers. In Computer Simulations of Liquid Crystals and Polymers, Pasini, P., Zannoni, C., Zumer, S., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2005; Vol.5, pp 7-81.
5. Prampolini, G. J. Chem. Theory Comput 2006, 2, 556.
6. Marrink, Siewert, J.; Risselada, H. J.; Yefimov, S.; Tieleman, D. P.; de Vries, A. H. J. Phys. Chem. B 2007, 111, 7812.
7. Monticelli, L.; Kandasamy, Senthil, K.; Periole, X.; Larson, Ronald, G.; Tieleman, D. P.; Marrink, S.-J. J. Chem. Theory Comput. 2008, 4, 819.
8. Loison, C.; Mareschal, M. F.; Schmid, F. J. Chem. Phys. 2004, 121, 1890.
9. Shelly, J. C.; Shelly, M. Y.; Reeder, R. C.; Bandyopadhyay, S.; Klein, M. L. J. Phys. Chem B 2001, 105, 4464.
10. Markvoort, A. J.; Pieterse, K.; Steijaert, M. N. P.; Spijker, P.; Hilbers, P. A. J. J. Phys. Chem. B 2005, 109, 22649.
11. Ha-Duong, T.; Basdevant, N.; Borgis, D. Chem. Phys. Lett. 2009, 468, 79.
12. Molinero, V.; Goddard, W. A., III. J. Phys. Chem. B 2004, 108, 1414.
13. Morse, P. M. Phys. Rev. 1929, 34, 57.
14. Liew, C. C.; Masuhiro, M. Chem. Phys. Lett. 2003, 368, 346.
15. Lennard-Jones, J. E. Proc. R. Soc. London, Ser. A 1925, 109, 584.
16. Winger, M.; Trzesniak, D.; Baron, R.; van Gunsteren, W. F. Phys. Chem. Chem. Phys. 2009, 11, 1934.
17. Chiu, S.-W.; Pandit, Sagar, A.; Scott, H. L.; Jakobsson, E. J. Phys. Chem. B. 2009, 113, 2748.
18. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435.
19. van der Spoel, D.; Lindahl, E.; Hess, B.; Kutzner, C.; van Buuren, A. R.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Feenstra, K. A.; van Drunen, R.; Berendsen, H. J. C. GROMACS User Manual Version 4.0. http://www.gromacs.org/Documentation/Manual (accessed Jan 12, 2010).
20. Evans, D. J.; Holian, B. I. J. Chem. Phys. 1985, 83, 4069.
21. Parinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 182.
22. Daura, X.; Mark, A. E.; van Gunsteren, W. F. J. Comput. Chem. 1998, 19, 535.
23. Flower, J. E.; Shaefer., H. F., III. J. Am. Chem. Soc. 1995, 117, 446.
24. Pérez, J. F.; Hadad, C. Z.; Restrepo, A. Int. J. Quantum Chem. 2008, 108, 1653.
25. Ben-Naim, A.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016.
26. Ben-Naim, A. J. Solution Chem. 2001, 30, 475.
27. Wescott, J. T.; Fisher, L. R.; Hanna, S. J. Chem. Phys. 2002, 116, 2361.
28. Marrink, S. J.; de Vries, A. H.; Mark, A. E. J. Phys. Chem. B 2004, 108, 750.
29. Baron, R.; de Vries, A. H.; Hünenberger, P. H.; van Gunsteren, W. F. J. Phys. Chem. B. 2006, 110, 8464.
30. CRC Handbook of Chemistry and Physics, 72nd ed.; Lide, D. R., Eds.; CRC Press. Inc.: Boca Raton, FL, 1992.
31. Chemical Properties Handbook: Physical, Thermodynamic, EnVironmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals, 1st ed.; Yaws, C. L., Ed.; McGraw-Hill: New York, 1998.
32. Nielsen, S. O.; Lopez, C. F.; Srinivas, G.; Klein, M. L. J. Chem. Phys. 2003, 119, 7043.
33. Buckingham, R. A. Proc. R. Soc. London, Ser. A 1938, 168, 264.
34. Engler, E. M.; Andose, J. D.; Schleyer, P. v. R. J. Am. Chem. Soc. 1973, 95, 8005.
35. Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 8127.
36. Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551.
37. Mayo, S. L.; Olafson, B. D.; Goddard, W. A., III. J. Phys. Chem. 1990, 94, 8897.
38. Dillen, J. M. L. J. Comput. Chem. 1995, 16, 595.
39. Allinger, N. L.; Chen, K.; Lii, J. H. J. Comput. Chem. 1996, 17, 642.
40. Baron, R.; Trzesniak, D.; de Vries, A. H.; Elsener, A.; Siewert, J.; Marrink, S. J.; van Gunsteren, W. F. ChemPhysChem 2007, 8, 452.
41. Holz, M.; Heil, S. R.; Sacco, A. Phys. Chem. Chem. Phys. 2000, 2, 4740.
42. Groot, R. D.; Rabone, K. L. Biophys. J. 2001, 81, 725.
43. Jalabert, R.; Das Sarma, S. Phys. Rev. A. 1988, 37, 2614.
44. Herrero, C. P. J. Phys.: Condens. Matter. 2008, 20, 295230.
45. Stejskal, E. O.; Tanner, J. E. J. Chem. Phys. 1965, 42, 288.
46. von Meerwall, E.; Beckman, S.; Jang, J.; Mattice, W. L. J. Chem. Phys. 1998, 108, 4299.
47. Díaz Peña, M.; Tardajos, G. J. Chem. Thermodyn. 1978, 10, 19.
48. van Gunsteren, W. F.; Berendsen, H. J. C. Mol. Phys. 1977, 34, 1311.
49. Berendsen, H. J. C.; van Gunsteren, W. F. Practical algorithms for dynamic simulations. In Molecular-Dynamics Simulation of Statistical-Mechanical Systems; Ciccotti, G., Hoover, W. G., Eds.; North-Holland: Amsterdam, 1986; Course 97, p 43.
50. Berendsen, H. J. C.; van Gunsteren, W. F. Molecular dynamics simulation: Techniques and approaches. In Molecular LiquidsDynamics and Interactions; Barnes, A. J., Orville-Thomas, W. J., Yarwood, J., Eds.; Reidell: Dordrecht, The Netherlands, 1984; Vol.47, pp 5-500.