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Journal of Physical Chemistry B

Volumn 113, Issue 17, 2009, Pages 5929-5937

Exploring the formation of multiple layer hydrates for a complex pharmaceutical compound

(6) Zhao, Xin S a Siepmanii, J Ilja a Xu, Wei b Kiang, Y H b Sheth, Agam R b Karaborni, Sami b

a UNIVERSITY OF MINNESOTA (United States)

b MERCK RESEARCH LABORATORIES (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC HUMIDITY; CRYSTAL STRUCTURE; FATTY ACIDS; HYDRATES; MOISTURE; MONTE CARLO METHODS; RAMAN SPECTROSCOPY;

ANHYDRATE; CRYSTALLINE FORM; DIHYDRATE; EXPERIMENTAL DATA; FORCE FIELDS; GIBBS ENSEMBLE; HYDRATE FORMATION; HYDRATION STATE; IMIDAZOLIDIN; ISOBARIC-ISOTHERMAL; LATTICE EXPANSION; MONTE CARLO SIMULATION; MULTIPLE LAYERS; PARTICLE-BASED SIMULATION; PHARMACEUTICAL COMPOUNDS; PROPIONIC ACIDS; SIMULATION STRATEGIES;

HYDRATION;

EID: 66349139110 PISSN: 15206106 EISSN: None Source Type: Journal
DOI: 10.1021/jp808164t Document Type: Article

Times cited : (15)

References (58)

1
- 0003702349
- Academic Press: New York
- Bym, S. R. Solid State Chemistry of Drugs; Academic Press: New York, 1982.
- (1982) Solid State Chemistry of Drugs
- Bym, S.R.¹

2
- 84921935631
- Oxford University Press: Oxford
- Bernstein, J. Polymorphism in Molecular Crystals; Oxford University Press: Oxford, 2002.
- (2002) Polymorphism in Molecular Crystals
- Bernstein, J.¹

3
- 0000201963
- Lommerse, J. P. M. Ada Crystallogr, Sect. B 2000, 56, 697-714.
- (2000) Ada Crystallogr, Sect. B , vol.56 , pp. 697-714
- Lommerse, J.P.M.¹

4
- 19044370839
- Motherwell, W. D. S. Ada Crystallogr, Sect. B 2002, 58, 647-661.
- (2002) Ada Crystallogr, Sect. B , vol.58 , pp. 647-661
- Motherwell, W.D.S.¹

5
- 30344486863
- Day, G. M. Ada Crystallogr, Sect. B 2005, 61, 511-527.
- (2005) Ada Crystallogr, Sect. B , vol.61 , pp. 511-527
- Day, G.M.¹

6
- 33847016492
- Infantes, L.; Fabian, L.; Motherwell, W. D. S. CrystEngComm 2007, 9, 65-71.
- (2007) CrystEngComm , vol.9 , pp. 65-71
- Infantes, L.¹ Fabian, L.² Motherwell, W.D.S.³

7
- 0000698294
- van Eijck, B. P.; Kroon, J. Acta Crystallogr, Sect. B 2000, 56, 535-542.
- (2000) Acta Crystallogr, Sect. B , vol.56 , pp. 535-542
- van Eijck, B.P.¹ Kroon, J.²

8
- 1842579315
- Chen, J. X.; Wang, J. K.; Zhang, Y.; Wu, H.; Chen, W.; Guo, Z. C. J. Cryst. Growth 2004, 265, 266-273.
- (2004) J. Cryst. Growth , vol.265 , pp. 266-273
- Chen, J.X.¹ Wang, J.K.² Zhang, Y.³ Wu, H.⁴ Chen, W.⁵ Guo, Z.C.⁶

9
- 33745711834
- Wick, C. D.; Siepmann, J. I.; Sheth, A. R.; Grant, D. J. W.; Karabomi, S. Cryst. Growth Des. 2006, 6, 1318-1323.
- (2006) Cryst. Growth Des , vol.6 , pp. 1318-1323
- Wick, C.D.¹ Siepmann, J.I.² Sheth, A.R.³ Grant, D.J.W.⁴ Karabomi, S.⁵

10
- 36048952364
- Hulme, A. T.; Price, S. L. J. Chem. Theory Comput. 2007, 3, 1597-1608.
- (2007) J. Chem. Theory Comput , vol.3 , pp. 1597-1608
- Hulme, A.T.¹ Price, S.L.²

11
- 0000136653
- Boek, E. S.; Coveney, P. V.; Skipper, N. T. Langmuir 1995, 11, 4629-4631.
- (1995) Langmuir , vol.11 , pp. 4629-4631
- Boek, E.S.¹ Coveney, P.V.² Skipper, N.T.³

12
- 0029730077
- Karabomi, S.; Smit, B.; Heidug, W.; Urai, J.; van Oort, E. Science 1996,277, 1102-1104.
- (1996) Science , vol.277 , pp. 1102-1104
- Karabomi, S.¹ Smit, B.² Heidug, W.³ Urai, J.⁴ van Oort, E.⁵

13
- 0001363841
- Shroll, R. M; Smith, D. E. J. Chem. Phys. 1999, 111, 9025-9033.
- (1999) J. Chem. Phys , vol.111 , pp. 9025-9033
- Shroll, R.M.¹ Smith, D.E.²

14
- 33244465832
- Tambach, T. J.; Bolhuis, P. G.; Hensen, E. J. M.; Smit, B. Langmuir 2006, 22, 1223-1234.
- (2006) Langmuir , vol.22 , pp. 1223-1234
- Tambach, T.J.¹ Bolhuis, P.G.² Hensen, E.J.M.³ Smit, B.⁴

15
- 84906387228
- Kiang, Y.-H.; Xu, W.; Tsou, N.; Ball, R. G.; Stephens, P. W.; Yasuda, N.; DeBusi, L. A. Resented as a poster at PPXRD-3, 2004.
- (2004) Resented as a poster at PPXRD-3
- Kiang, Y.-H.¹ Xu, W.² Tsou, N.³ Ball, R.G.⁴ Stephens, P.W.⁵ Yasuda, N.⁶ DeBusi, L.A.⁷

16
- 65249143835
- Kiang, Y.-H.; Xu, W.; Ball, R. G.; Stephens, P. W.; Yasuda, N. Cryst. Growth Des. 2009, 9, 1833-1843.
- (2009) Cryst. Growth Des , vol.9 , pp. 1833-1843
- Kiang, Y.-H.¹ Xu, W.² Ball, R.G.³ Stephens, P.W.⁴ Yasuda, N.⁵

17
- 0015133252
- Cox, J. S. G.; Woodard, G. D.; McCrone, W. C. J. Pharm. Sci. 1971, 60, 1458-1465.
- (1971) J. Pharm. Sci , vol.60 , pp. 1458-1465
- Cox, J.S.G.¹ Woodard, G.D.² McCrone, W.C.³

18
- 0032726149
- Chen, L. R.; Young, V. G., Jr.; Lechuga-Ballesteros, D.; Grant, D. J. W. J. Pharm. Sci. 1999, 88, 1191-1200.
- (1999) J. Pharm. Sci , vol.88 , pp. 1191-1200
- Chen, L.R.¹ Young Jr., V.G.² Lechuga-Ballesteros, D.³ Grant, D.J.W.⁴

19
- 0001061046
- Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569-2577.
- (1998) J. Phys. Chem. B , vol.102 , pp. 2569-2577
- Martin, M.G.¹ Siepmann, J.I.²

20
- 0000013131
- Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508-4517.
- (1999) J. Phys. Chem. B , vol.103 , pp. 4508-4517
- Martin, M.G.¹ Siepmann, J.I.²

21
- 0034710408
- Wick, C. D.; Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 8008-8016.
- (2000) J. Phys. Chem. B , vol.104 , pp. 8008-8016
- Wick, C.D.¹ Martin, M.G.² Siepmann, J.I.³

22
- 0037134595
- Chen, B.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2001, 705, 3093-3104.
- (2001) J. Phys. Chem. B , vol.705 , pp. 3093-3104
- Chen, B.¹ Potoff, J.J.² Siepmann, J.I.³

23
- 9144220288
- Stubbs, J. M.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2004, 108, 17596-17605.
- (2004) J. Phys. Chem. B , vol.108 , pp. 17596-17605
- Stubbs, J.M.¹ Potoff, J.J.² Siepmann, J.I.³

24
- 27144459049
- Wick, C. D.; Stubbs, J. M.; Rai, N.; Siepmann, J. I. J. Phys. Chem. B 2005, 109, 18974-18982.
- (2005) J. Phys. Chem. B , vol.109 , pp. 18974-18982
- Wick, C.D.¹ Stubbs, J.M.² Rai, N.³ Siepmann, J.I.⁴

25
- 27844448625
- Lee, J.-S.; Wick, C. D.; Stubbs, J. M.; Siepmann, J. I. Mol. Phys. 2005, 103, 99-104.
- (2005) Mol. Phys , vol.103 , pp. 99-104
- Lee, J.-S.¹ Wick, C.D.² Stubbs, J.M.³ Siepmann, J.I.⁴

26
- 0008901450
- Jorgensen, W. L.; Briggs, J. M.; Contreras, M. L. J. Phys. Chem. 1990, 94, 1683-1686.
- (1990) J. Phys. Chem , vol.94 , pp. 1683-1686
- Jorgensen, W.L.¹ Briggs, J.M.² Contreras, M.L.³

27
- 0000136342
- Briggs, J. M.; Nguyen, T. B.; Jorgensen, W. L. J. Phys. Chem. 1991, 95, 3315-3322.
- (1991) J. Phys. Chem , vol.95 , pp. 3315-3322
- Briggs, J.M.¹ Nguyen, T.B.² Jorgensen, W.L.³

28
- 0004016501
- Jorgensen, J. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
- (1983) J. Chem. Phys , vol.79 , pp. 926-935
- Jorgensen, J.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

29
- 33644902649
- Chen, B.; Siepmann, J. I. J. Phys. Chem. B 2006, 110, 3555-3563.
- (2006) J. Phys. Chem. B , vol.110 , pp. 3555-3563
- Chen, B.¹ Siepmann, J.I.²

30
- 34548596762
- Rafferty, J. L.; Zhang, L.; Siepmann, J. I.; Schure, M. R. Anal. Chem. 2007, 79, 6551-6558.
- (2007) Anal. Chem , vol.79 , pp. 6551-6558
- Rafferty, J.L.¹ Zhang, L.² Siepmann, J.I.³ Schure, M.R.⁴

31
- 24644441120
- Wick, C. D.; Siepmann, J. I.; Theodorou, D. N. J. Am. Chem. Soc. 2005, 127, 12338-12342.
- (2005) J. Am. Chem. Soc , vol.127 , pp. 12338-12342
- Wick, C.D.¹ Siepmann, J.I.² Theodorou, D.N.³

32
- 15744391704
- Zhao, X. S.; Chen, B.; Karabomi, S.; Siepmann, J. I. J. Phys. Chem. B 2005, 109, 5368-5374.
- (2005) J. Phys. Chem. B , vol.109 , pp. 5368-5374
- Zhao, X.S.¹ Chen, B.² Karabomi, S.³ Siepmann, J.I.⁴

33
- 36849136970
- Wood, W. W.; Parker, F. R. J. Chem. Phys. 1957, 27, 720-733.
- (1957) J. Chem. Phys , vol.27 , pp. 720-733
- Wood, W.W.¹ Parker, F.R.²

34
- 0004067381
- Oxford University Press: Oxford
- Maitland, G. C.; Rigby, M.; Smith, E. B.; Wakeham, W. A. Intermolecular Forces; Oxford University Press: Oxford, 1987; p 519.
- (1987) Intermolecular Forces , pp. 519
- Maitland, G.C.¹ Rigby, M.² Smith, E.B.³ Wakeham, W.A.⁴

35
- 84977266737
- Ewald, P. P. Ann. Phys. 1921, 64, 253-287.
- (1921) Ann. Phys , vol.64 , pp. 253-287
- Ewald, P.P.¹

36
- 0003451443
- Oxford University Press: Oxford
- Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
- (1987) Computer Simulation of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

37
- 0002674261
- McDonald, I. R. Mol. Phys. 1972, 23, 41-58.
- (1972) Mol. Phys , vol.23 , pp. 41-58
- McDonald, I.R.¹

38
- 26144434487
- Parrinello, M.; Rahman, A. Phys. Rev. Lett. 1980, 45, 1196-1199.
- (1980) Phys. Rev. Lett , vol.45 , pp. 1196-1199
- Parrinello, M.¹ Rahman, A.²

39
- 84946457130
- Yashoneth, S.; Rao, C. N. R. Mol. Phys. 1985, 54, 245-251.
- (1985) Mol. Phys , vol.54 , pp. 245-251
- Yashoneth, S.¹ Rao, C.N.R.²

40
- 84907891355
- Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813-826.
- (1987) Mol. Phys , vol.61 , pp. 813-826
- Panagiotopoulos, A.Z.¹

41
- 0004740723
- Panagiotopoulos, A. Z. Mol. Phys. 1987, 62, 701-719.
- (1987) Mol. Phys , vol.62 , pp. 701-719
- Panagiotopoulos, A.Z.¹

42
- 3943092257
- Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Mol. Phys. 1988, 63, 527-545.
- (1988) Mol. Phys , vol.63 , pp. 527-545
- Panagiotopoulos, A.Z.¹ Quirke, N.² Stapleton, M.³ Tildesley, D.J.⁴

43
- 3943049710
- Smit, B.; de Smedt, P.; Frenkel, D. Mol. Phys. 1989, 68, 931-950.
- (1989) Mol. Phys , vol.68 , pp. 931-950
- Smit, B.¹ de Smedt, P.² Frenkel, D.³

44
- 78650612270
- Siepmann, J. I.; Frenkel, D. Mol. Phys. 1992, 75, 59-70.
- (1992) Mol. Phys , vol.75 , pp. 59-70
- Siepmann, J.I.¹ Frenkel, D.²

45
- 0002951390
- Mooij, G. C. A. M.; Frenkel, D.; Smit, B. J. Phys.: Condens. Matter 1992, 4, L255-L259.
- (1992) J. Phys.: Condens. Matter , vol.4
- Mooij, G.C.A.M.¹ Frenkel, D.² Smit, B.³

46
- 0001114797
- Vlugt, T. J. H.; Martin, M. G.; Smit, B.; Siepmann, J. I.; Krishna, R. Mol. Phys. 1998, 94, 727-733.
- (1998) Mol. Phys , vol.94 , pp. 727-733
- Vlugt, T.J.H.¹ Martin, M.G.² Smit, B.³ Siepmann, J.I.⁴ Krishna, R.⁵

47
- 14544281447
- Chen, B.; Siepmann, J. I.; Klein, M. L. J. Phys. Chem. A 2005, 709, 1137-1145.
- (2005) J. Phys. Chem. A , vol.709 , pp. 1137-1145
- Chen, B.¹ Siepmann, J.I.² Klein, M.L.³

48
- 33744498094
- Macrae, C. F.; Edgington, P. R.; McCabe, P.; Pidcock, E.; Shields, G. P.; Taylor, R.; Towler, M.; van de Streek, J. J. Appl. Crystallogr. 2006, 39, 453-457.
- (2006) J. Appl. Crystallogr , vol.39 , pp. 453-457
- Macrae, C.F.¹ Edgington, P.R.² McCabe, P.³ Pidcock, E.⁴ Shields, G.P.⁵ Taylor, R.⁶ Towler, M.⁷ van de Streek, J.⁸

49
- 4544244656
- Tambach, T. J.; Bolhuis, P. G.; Smit, B. Angew. Chem., Int. Ed. 2004, 43, 2650-2652.
- (2004) Angew. Chem., Int. Ed , vol.43 , pp. 2650-2652
- Tambach, T.J.¹ Bolhuis, P.G.² Smit, B.³

50
- 2442545593
- Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 706, 247-254.
- (1997) J. Chem. Phys , vol.706 , pp. 247-254
- Soper, A.K.¹ Bruni, F.² Ricci, M.A.³

51
- 0034662899
- Soper, A. K. Chem. Phys. 2000, 258, 121-137.
- (2000) Chem. Phys , vol.258 , pp. 121-137
- Soper, A.K.¹

52
- 0037951763
- Hura, G.; Russo, D.; Glaeser, R. M.; Head-Gordon, T.; Krack, M.; Parrinello, M. Phys. Chem. Chem. Phys. 2003, 5, 1981-1991.
- (2003) Phys. Chem. Chem. Phys , vol.5 , pp. 1981-1991
- Hura, G.¹ Russo, D.² Glaeser, R.M.³ Head-Gordon, T.⁴ Krack, M.⁵ Parrinello, M.⁶

53
- 0000782351
- Chen, B.; Xing, J.; Siepmann, J. I. J. Phys. Chem. B 2000, 704, 2391-2401.
- (2000) J. Phys. Chem. B , vol.704 , pp. 2391-2401
- Chen, B.¹ Xing, J.² Siepmann, J.I.³

54
- 4444372137
- Kuo, I.-F. W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I.; VandeVondele, J.; Sprik, M.; Hutter, J.; Chen, B.; Klein, M. L.; Mohamed, F.; Krack, M.; Parrinello, M. J. Phys. Chem. B 2004, 708, 12990-12998.
- (2004) J. Phys. Chem. B , vol.708 , pp. 12990-12998
- Kuo, I.-F.W.¹ Mundy, C.J.² McGrath, M.J.³ Siepmann, J.I.⁴ VandeVondele, J.⁵ Sprik, M.⁶ Hutter, J.⁷ Chen, B.⁸ Klein, M.L.⁹ Mohamed, F.¹⁰ Krack, M.¹¹ Parrinello, M.¹²

55
- 24944533962
- McGrath, M. J.; Siepmann, J. I.; Kuo, I.-F. W.; Mundy, C. J.; VandeVondele, J.; Hutter, J.; Mohamed, F.; Krack, M. ChemPhysChem 2005, 6, 1894-1901.
- (2005) ChemPhysChem , vol.6 , pp. 1894-1901
- McGrath, M.J.¹ Siepmann, J.I.² Kuo, I.-F.W.³ Mundy, C.J.⁴ VandeVondele, J.⁵ Hutter, J.⁶ Mohamed, F.⁷ Krack, M.⁸

56
- 16844370577
- Stubbs, J. M.; Siepmann, J. I. J. Am. Chem. Soc. 2005, 727, 4722-4729.
- (2005) J. Am. Chem. Soc , vol.727 , pp. 4722-4729
- Stubbs, J.M.¹ Siepmann, J.I.²

57
- 0342929614
- Torrie, G. M.; Valleau, J. P. J. Comput. Phys. 1911, 23, 187-199.
- (1911) J. Comput. Phys , vol.23 , pp. 187-199
- Torrie, G.M.¹ Valleau, J.P.²

58
- 0037458399
- Martonak, R.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2003, 90, 075503.
- (2003) Phys. Rev. Lett , vol.90 , pp. 075503
- Martonak, R.¹ Laio, A.² Parrinello, M.³

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