Model of 1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 105, Issue 44, 2001, Pages 10967-10975

  Fioroni, Marco ^a   Burger, Klaus ^a   Mark, Alan E ^b   Roccatano, Danilo ^c  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

^c SAPIENZA UNIVERSITY OF ROME   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY OF VAPORIZATION;

COMPUTER SIMULATION; ENTHALPY; MIXTURES; MOLECULAR DYNAMICS; PRESSURE EFFECTS; THERMODYNAMICS; VAPORIZATION; WATER;

ALCOHOLS;

EID: 0035829930     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012476q     Document Type: Article

References (49)

1. Buck, M.Q. Rev. Biophys. 1998, 31, 297-355.
2. Wood, S.J.; Maleeff, B.; Hart, T.; Wetzel, R. J. Mol. Biol. 1996, 256, 870-877.
3. Hong, D.; Hoshino, M.; Kuboi, R.; Goto, Y. J. Am. Chem. Soc. 1999, 121, 8427-8433.
4. Liu, Y.; Bolen, D.W. Biochemistry 1995, 34, 12884-12891.
5. Hirota-Nakaoka, N.; Mizuno, K.; Goto, Y. J. Mol. Biol. 1998, 275, 365-368.
6. Zhang, H.; Kaneko, K.; Nguyen, J.T.; Livshits, T.L.; Baldwin, M.A.; Cohen, F.E.; James, T.L.; Prusiner, S.B. J. Mol. Biol. 1995, 250, 514-526.
7. Schaal, H.; Häber, T.; Suhm, M.A. J. Phys. Chem. 2000, 104, 265-274.
8. Mizutani, Y.; Kinugawa, K.; Kitagawa, T.; Shimizu, A.; Taniguchi, Y.; Nakanishi, K. J. Phys. Chem. 1991, 95, 1790-1794.
9. Kenichi, K.; Koiciro, N.J. Chem. Phys. 1988, 89, 5834-5842.
10. van Gunsteren, W.F.; Billeter, S.R.; Eising, A.A.; Hünenberger, P.H.; Krüger, P.; Mark, A.E.; Scott, W.R.P.; Tironi, I.G. Biomolecular Simulation: The GROMOS96 Manual and User Guide; vdf Hochschulverlang ETH: Zürich, Switzerland, 1996.
11. Berendsen, H.J.C.; Grigera, J.R.; Straatsma, T.P. J. Chem. Phys. 1987, 91, 6269-6271.
12. Haberman, H. Science 1972, 177, 314-322.
13. Frisch, M.J.; Tracks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A. D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M. W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
14. Fioroni, M.; Burger, K.; Mark, A.E.; Roccatano, D. J. Phys. Chem. B 2000, 104, 12347-12354.
15. Marstokk, K.M.; Mollendall, H. Acta Chem. Scand. 1998, 52, 1307-1313.
16. Spirig, N. Ph.D. Thesis, ETH Zurich, 1984.
17. Murto, J.; Kivinen, A. Suom. Kemistil. B 1967, 40, 14-18.
18. Breneman, C.M.; Wiberg, K.B. J. Comput. Chem. 1990, 11, 361-397.
19. Carlson, H.A.; Nguyen, T.B.; Orozco, M.; Jorgensen, W. J. Comput. Chem. 1993, 14, 1240-1249.
20. Berendsen, H.J.C.; Postma, J.P.M.; DiNola, A.; Haak, J.R. J. Chem. Phys. 1984, 81, 3684-3690.
21. Mehta, S.K.; Sharma, A.K.; Parkash, R.; Chadha, S.L. J. Chem. Soc., Faraday Trans. 1998, 49, 2565-2569.
22. Hess, B.; Bekker, H.; Berendsen, H.J.C.; Fraaije, J.G.E.M. J. Comput. Chem. 1997, 18, 1463-1472.
23. Miyamoto, S.; Kollman, P.A. J. Comput. Chem. 1992, 13, 952-962.
24. Allen, M.P.; Tildesley, D.J. Computer Simulations of Liquids; Oxford Science Publications: Oxford, U.K., 1987.
25. Morishita, T. J. Chem. Phys. 2000, 113, 2976-2982.
26. Anderson, D.; Terwilliger, T.C.; Wickner, W.; Eisenberg, D. J. Biol. Chem. 1980, 255, 2578-2582.
27. Jarvis, R.A.; Patrick, E.A. IEEE Trans. Comput. 1973, 22, 1025-1034.
28. van der Spoel, D.; Berendsen, H.J.C.; van Buuren, A.R.; Apol, E.; Meulenhoff, P.J.; Sijbers, A.L.T.M.; van Drunen, R. Gromacs User Manual; 1995. (http://www.gromacs.org/)
29. Evans, A.; McElroy, G. J. Solution Chem. 1975, 4, 413-416.
30. Walser, R.; Mark, A.E.; van Gunsteren, W.F. J. Chem. Phys. 1999, 112, 10450-10458.
31. Mainar, A.; Pardo, J.G.; Jose, I.; Royo, F.M.; Urieta, J. J. Chem. Soc., Faraday Trans. 1998, 24, 3595-3600.
32. Neumann, M. Mol. Phys. 1983, 50, 841-852.
33. DeBolt, S.E.; Kollman, P.A. J. Am. Chem. Soc. 1995, 117, 5316-5340.
34. Berendsen, H.J.C. Transport properties computed by linear response through weak coupling to a bath. In Computer Simulations in Material Science; Meyer, M.; Pontikis, V., Eds.; Kluwer: Dordrecht, The Netherlands, 1991.
35. Feenstra, K.A.; Hess, B.; Berendsen, H.J.C. J. Comput. Chem. 1999, 20, 786-798.
36. Marcus, Y. The Properties of Solvents. of Wiley Series in Solution Chemistry; John Wiley & Sons: New York, 1998; Vol. 4.
37. van Gunsteren, W.F.; Danra, X.; Mark, A.E. Free Energy Perturbation Calculations. In Encyclopaedia of Computational Chemistry 2; von Rague Schleyer, P., Ed.; John Wiley & Sons: New York, 1998.
38. Beutler, T.C.; Mark, A.E.; van Schaik, R.C.; Gerber, P.R.; van Gunsteren, W.F. Chem. Phys. Lett. 1994, 222, 529-539.
39. Zacharias, M.; Straatsma, T.P.; McCammon, J.A. J. Chem. Phys. 1994, 100, 9025-9031.
40. Danra, X.; Hünenberger, P.H.; Mark, A.E.; Querot, E.; Aviles, F. X.; van Gunsteren, W.F. J. Am. Chem. Soc. 1996, 118, 6285-6294.
41. Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J. Solution Chem. 1981, 10, 563-595.
42. Blandamer, M.J.; Burgess, J.; Coonea, A.; Cowles, H.J.; Horn, M.I.; Martin, K.J.; Morcom, W.K.; Warrick, P.J. J. Chem. Soc., Faraday Trans. 1990, 86, 2209-2213.
43. Müller-Plathe, F. Mol. Simul. 1996, 18, 133-143.
44. Chitra, R.; Smith, P.E. J. Chem. Phys. 2001, 114, 426-435.
45. Chitra, R.; Smith, P.E. J. Phys. Chem. B 2000, 104, 5854-5864.
46. Mills, R. J. Phys. Chem. 1973, 77, 685-690.
47. Lin, J.H.; Baumgaertner, A. Comput. Theor. Polym. Sci. 2000, 10, 97-102.
48. Kraulis, P.J. J. Appl. Cryst. 1991, 24, 946-950.
49. Kabsch, W.; Sander, C. Biopolymers 1983, 22, 2576-2637.