Developing force fields from the microscopic structure of solutions

Fluid Phase Equilibria

Volumn 290, Issue 1-2, 2010, Pages 43-47

  Ploetz, Elizabeth A ^a   Bentenitis, Nikolaos ^b   Smith, Paul E ^a  

^a KANSAS STATE UNIVERSITY   (United States)

^b SOUTHWESTERN UNIVERSITY   (United States)

Author keywords

Alcohols; Force fields; KB theory; KBFF; Molecular simulation

Indexed keywords

BIO-MOLECULAR; DIMETHYL DISULFIDES; DIMETHYLSULFIDE; FORCE FIELDS; KB THEORY; METHANETHIOL; MICROSCOPIC STRUCTURES; MOLECULAR SIMULATIONS; P-CRESOL; PROPERTIES OF SOLUTIONS; SELF-ASSOCIATIONS; SMALL MOLECULES;

ASSOCIATION REACTIONS; BENZENE; METHANOL; MOLECULAR STRUCTURE; PEPTIDES; PHENOLS; SULFUR; SULFUR COMPOUNDS; TOLUENE;

COMPUTER SIMULATION;

EID: 75849134538     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.11.023     Document Type: Article

References (46)

1. Brooks B.R., et al. Journal of Computational Chemistry 4 (1983) 187
2. Weiner S.J., et al. Journal of the American Chemical Society 106 (1984) 765
3. Jorgensen W.L. Journal of Physical Chemistry 90 (1986) 1276
4. Case D.A., et al. Journal of Computational Chemistry 26 (2005) 1668
5. Kaminski G.A., Friesner R.A., Tirado-Rives J., and Jorgensen W.L. Journal of Physical Chemistry B 105 (2001) 6474
6. MacKerell A.D., et al. In: Schleyer P.vR. (Ed). The Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Chichester
7. Scott W.R.P., et al. Journal of Physical Chemistry A 103 (1999) 3596
8. Chitra R., and Smith P.E. Journal of Chemical Physics 115 (2001) 5521
9. Oostenbrink C., Villa A., Mark A.E., and van Gunsteren W.F. Journal of Computational Chemistry 25 (2004) 1656
10. Xu Z.T., Luo H.H., and Tieleman D.P. Journal of Computational Chemistry 28 (2007) 689
11. Ben-Naim A. Molecular Theory of Solutions (2006), Oxford University Press, New York
12. Kokubo H., Rosgen J., Bolen D.W., and Pettitt B.M. Biophysical Journal 93 (2007) 3392
13. Potoff J.J., and Siepmann J.I. AIChE Journal 47 (2001) 1676
14. Chen B., Potoff J.J., and Siepmann J.I. Journal of Physical Chemistry B 105 (2001) 3093
15. Chitra R., and Smith P.E. Journal of Physical Chemistry B 104 (2000) 5854
16. Chitra R., and Smith P.E. Journal of Chemical Physics 114 (2001) 426
17. Weerasinghe S., and Smith P.E. Journal of Chemical Physics 118 (2003) 5901
18. Kirkwood J.G., and Buff F.P. Journal of Chemical Physics 19 (1951) 774
19. Ben-Naim A. Journal of Chemical Physics 67 (1977) 4884
20. Weerasinghe S., and Smith P.E. Journal of Physical Chemistry B 118 (2003) 10663
21. Weerasinghe S., and Smith P.E. Journal of Physical Chemistry B 107 (2003) 3891
22. Perera A., and Sokolic F. Journal of Chemical Physics 121 (2004) 11272
23. Zoranic L., Sokolic F., and Perera A. Journal of Chemical Physics 127 (2007) 024502
24. Zoranic L., Mazighi R., Sokolic F., and Perera A. Journal of Physical Chemistry C 111 (2007) 15586
25. Kaatze U., Brai M., and Menzel K. Berichte der Bunsen-Gesellschaft Physik Chemie 98 (1994) 1
26. Hetu D., and Perron G. Journal of Solution Chemistry 20 (1991) 207
27. Weerasinghe S., and Smith P.E. Journal of Physical Chemistry B 109 (2005) 15080
28. Bentenitis N., Cox N.R., and Smith P.E. Journal of Physical Chemistry B 113 (2009) 12306
29. Lindahl E., Hess B., and van der Spoel D. Journal of Molecular Modeling 7 (2001) 306
30. Berendsen H.J.C., et al. Journal of Chemical Physics 81 (1984) 3684
31. Hess B., Bekker H., Berendsen H.J.C., and Fraaije J.G.E.M. Journal of Computational Chemistry 18 (1997) 1463
32. Darden T., York D., and Pedersen L. Journal of Chemical Physics 98 (1993) 10089
33. Berendsen H.J.C., Grigera J.R., and Straatsma T.P. Journal of Physical Chemistry 91 (1987) 6269
34. E.A. Ploetz, P.E. Smith, in preparation.
35. Schuler L.D., Daura X., and van Gunsteren W.F. Journal of Computational Chemistry 22 (2001) 1205
36. Kang M., and Smith P.E. Journal of Computational Chemistry 27 (2006) 1477
37. Kang M., and Smith P.E. Fluid Phase Equilibria 256 (2007) 14
38. Chitra R., and Smith P.E. Journal of Physical Chemistry B 105 (2001) 11513
39. Stubbs J.M., and Siepmann J.I. Journal of Physical Chemistry B 106 (2002) 3968
40. Lanshina L.V., and Abramovich A.I. Russian Journal of Physical Chemistry 79 (2005) 608
41. Buck U., and Huisken F. Chemical Reviews 100 (2000) 3863
42. Weerasinghe S., and Smith P.E. Journal of Chemical Physics 119 (2003) 11342
43. Weerasinghe S., and Smith P.E. Journal of Chemical Physics 121 (2004) 2180
44. M.B. Gee, P.E. Smith, in preparation.
45. Wilson G.M. Journal of the American Chemical Society 86 (1964) 127
46. Klauck M., et al. Industrial & Engineering Chemistry Research 47 (2008) 5119