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Journal of Physical Chemistry B

Volumn 102, Issue 41, 1998, Pages 8070-8079

Application of the RESP methodology in the parametrization of organic solvents

(2) Fox, Thomas a,b Kollman, Peter A a

a UNIVERSITY OF CALIFORNIA (United States)

b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000730887 PISSN: 15206106 EISSN: None Source Type: Journal
DOI: 10.1021/jp9717655 Document Type: Article

Times cited : (482)

References (68)

1
- 0002993552
- Watts, R. O.; Evans, D. J. Mol. Phys. 1976, 32, 93-100.
- (1976) Mol. Phys. , vol.32 , pp. 93-100
- Watts, R.O.¹ Evans, D.J.²

2
- 0008110398
- Ryckaert, J. P.; Bellemans, A. Discuss. Faraday Soc. 1978, 66, 95-106.
- (1978) Discuss. Faraday Soc. , vol.66 , pp. 95-106
- Ryckaert, J.P.¹ Bellemans, A.²

3
- 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

4
- 0000325131
- Nagy, J.; Smith, V. H., Jr.; Weaver, D. F. J. Phys. Chem. 1995, 99, 13868-13875.
- (1995) J. Phys. Chem. , vol.99 , pp. 13868-13875
- Nagy, J.¹ Smith Jr., V.H.² Weaver, D.F.³

5
- 33645858780
- Jorgensen, W. L. J. Am. Chem. Soc. 1981, 103, 335-350.
- (1981) J. Am. Chem. Soc. , vol.103 , pp. 335-350
- Jorgensen, W.L.¹

6
- 33645724429
- Caldwell, J. W.; Kollman, P. A. J. Phys. Chem. 1995, 99, 6208-6219.
- (1995) J. Phys. Chem. , vol.99 , pp. 6208-6219
- Caldwell, J.W.¹ Kollman, P.A.²

7
- 11944275655
- Rao, B. G.; Singh, U. C. J. Am. Chem. Soc. 1993, 112, 3803-3811.
- (1993) J. Am. Chem. Soc. , vol.112 , pp. 3803-3811
- Rao, B.G.¹ Singh, U.C.²

8
- 36449006885
- Luzar, A.; Soper, A. K.; Chandler, D. J. Chem. Phys. 1993, 99, 6836-6847.
- (1993) J. Chem. Phys. , vol.99 , pp. 6836-6847
- Luzar, A.¹ Soper, A.K.² Chandler, D.³

9
- 0000454818
- Liu, H. Y.; Müller-Plathe, F.; van Gunsteren, W. F. J. Am. Chem. Soc. 1995, 117, 4363-4366.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 4363-4366
- Liu, H.Y.¹ Müller-Plathe, F.² Van Gunsteren, W.F.³

10
- 33645910139
- McDonald, I. R.; Bounds, D. G.; Klein, M. L. Mol. Phys. 1982, 45, 521-542.
- (1982) Mol. Phys. , vol.45 , pp. 521-542
- McDonald, I.R.¹ Bounds, D.G.² Klein, M.L.³

11
- 0021446362
- Dietz, W.; Heinzinger, K. Ber. Bunsen-Ges. Phys. Chem. 1984, 88, 543-546.
- (1984) Ber. Bunsen-Ges. Phys. Chem. , vol.88 , pp. 543-546
- Dietz, W.¹ Heinzinger, K.²

12
- 0001740476
- Dietz, W.; Heinzinger, K. Ber. Bunsen-Ges. Phys. Chem. 1985, 89, 968-977.
- (1985) Ber. Bunsen-Ges. Phys. Chem. , vol.89 , pp. 968-977
- Dietz, W.¹ Heinzinger, K.²

13
- 0000512264
- Böhm, H. J.; Ahlrichs, R. Mol. Phys. 1985, 54, 1261-1274.
- (1985) Mol. Phys. , vol.54 , pp. 1261-1274
- Böhm, H.J.¹ Ahlrichs, R.²

14
- 11544253051
- Kölmel, C.; Ahlrichs, R.; Karen, B. Mol. Phys. 1989, 66, 1015-1025.
- (1989) Mol. Phys. , vol.66 , pp. 1015-1025
- Kölmel, C.¹ Ahlrichs, R.² Karen, B.³

15
- 0008948917
- Kneller, G. R.; Geiger, A. Mol. Phys. 1989, 68, 487-498.
- (1989) Mol. Phys. , vol.68 , pp. 487-498
- Kneller, G.R.¹ Geiger, A.²

16
- 0347442000
- Kovacs, H.; Kowalewski, J.; Laaksonen, A. J. Phys. Chem. 1990, 94, 7378-7385.
- (1990) J. Phys. Chem. , vol.94 , pp. 7378-7385
- Kovacs, H.¹ Kowalewski, J.² Laaksonen, A.³

17
- 0037502379
- Millot, C; Rivail, J. L. Mol. Phys. 1992, 77, 157-175.
- (1992) Mol. Phys. , vol.77 , pp. 157-175
- Millot, C.¹ Rivail, J.L.²

18
- 84946655114
- Tironi, I. G.; van Gunsteren, W. F. Mol. Phys. 1994, 83, 381-403.
- (1994) Mol. Phys. , vol.83 , pp. 381-403
- Tironi, I.G.¹ Van Gunsteren, W.F.²

19
- 84860072197
- Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347-360.
- (1983) Mol. Phys. , vol.49 , pp. 347-360
- Böhm, H.J.¹ McDonald, I.R.² Madden, P.A.³

20
- 84913395815
- Jorgensen, W. L.; Briggs, J. M. Mol. Phys. 1988, 63, 547-558.
- (1988) Mol. Phys. , vol.63 , pp. 547-558
- Jorgensen, W.L.¹ Briggs, J.M.²

21
- 0029912748
- Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
- Jorgensen, W.L.¹ Maxwell, D.S.² Tirado-Rives, J.³

22
- 0029011701
- Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 5179-5197
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³ Gould, I.R.⁴ Merz Jr., K.M.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

23
- 0030954859
- Cheatham, T. E., III; Crowley, M. F.; Fox, T.; Kollman, P. A. Proc. Natl. Acad. Sci. U.S.A. 1997, 94, 9626-9630.
- (1997) Proc. Natl. Acad. Sci. U.S.A. , vol.94 , pp. 9626-9630
- Cheatham III, T.E.¹ Crowley, M.F.² Fox, T.³ Kollman, P.A.⁴

24
- 0031366060
- Eksterowicz, J. E.; Miller, J. L.; Kollman, P. A. J. Phys. Chem. 1997, B101, 10971-10975.
- (1997) J. Phys. Chem. , vol.B101 , pp. 10971-10975
- Eksterowicz, J.E.¹ Miller, J.L.² Kollman, P.A.³

25
- 0003036193
- Thomas, R.; Shoemaker, C. B.; Eriks, K. Acta Crystallogr. 1966, 21, 12-20.
- (1966) Acta Crystallogr. , vol.21 , pp. 12-20
- Thomas, R.¹ Shoemaker, C.B.² Eriks, K.³

26
- 0004133516
- Gaussian Inc.: Pittsburgh, PA
- Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision G.4; Gaussian Inc.: Pittsburgh, PA, 1993.
- (1993) Gaussian 92, Revision G.4
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Wong, M.W.⁶ Foresman, J.B.⁷ Robb, M.A.⁸ Head-Gordon, M.⁹ Replogle, E.S.¹⁰ Gomperts, R.¹¹ Andres, J.L.¹² Raghavachari, K.¹³ Binkley, J.S.¹⁴ Gonzalez, C.¹⁵ Martin, R.L.¹⁶ Fox, D.J.¹⁷ Defrees, D.J.¹⁸ Baker, J.¹⁹ Stewart, J.J.P.²⁰ Pople, J.A.²¹ more..

27
- 0021515659
- Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638-6646.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 6638-6646
- Jorgensen, W.L.¹ Madura, J.D.² Swenson, C.J.³

28
- 0000291225
- Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276-1284.
- (1986) J. Phys. Chem. , vol.90 , pp. 1276-1284
- Jorgensen, W.L.¹

29
- 33845376740
- Jorgensen, W. L.; Swenson, C. J. J. Am. Chem. Soc. 1985, 107, 1489-1496.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 1489-1496
- Jorgensen, W.L.¹ Swenson, C.J.²

30
- 84986437140
- Gough, C. A.; DeBolt, S. E.; Kollman, P. J. Comput. Chem. 1992, 13, 963-970.
- (1992) J. Comput. Chem. , vol.13 , pp. 963-970
- Gough, C.A.¹ DeBolt, S.E.² Kollman, P.³

31
- 84986431499
- Veenstra, D. L.; Ferguson, D. M.; Kollman, P. A. J. Comput. Chem. 1992, 13, 971-978.
- (1992) J. Comput. Chem. , vol.13 , pp. 971-978
- Veenstra, D.L.¹ Ferguson, D.M.² Kollman, P.A.³

32
- 3042524904
- Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269-10280.
- (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
- Bayly, C.I.¹ Cieplak, P.² Cornell, W.D.³ Kollman, P.A.⁴

33
- 84986516411
- Cieplak, P.; Bayly, C. I.; Cornell, W. D.; Kollman, P. A. J. Comput. Chem. 1995, 16, 1357-1377.
- (1995) J. Comput. Chem. , vol.16 , pp. 1357-1377
- Cieplak, P.¹ Bayly, C.I.² Cornell, W.D.³ Kollman, P.A.⁴

34
- 0000954069
- Fox, T.; Thomas, B. E., IV; McCarrick, M.; Kollman, P. A. J. Phys. Chem. 1996, 100, 10779-10783.
- (1996) J. Phys. Chem. , vol.100 , pp. 10779-10783
- Fox, T.¹ Thomas IV, B.E.² McCarrick, M.³ Kollman, P.A.⁴

35
- 33646940952
- Ryckeart, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
- (1977) J. Comput. Phys. , vol.23 , pp. 327-341
- Ryckeart, J.P.¹ Ciccotti, G.² Berendsen, H.J.C.³

36
- 0004279414
- University of California: San Francisco
- Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E., III; Ferguson, D. M.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 4.1; University of California: San Francisco, 1995.
- (1995) AMBER 4.1
- Pearlman, D.A.¹ Case, D.A.² Caldwell, J.W.³ Ross, W.S.⁴ Cheatham III, T.E.⁵ Ferguson, D.M.⁶ Seibel, G.L.⁷ Singh, U.C.⁸ Weiner, P.K.⁹ Kollman, P.A.¹⁰

37
- 33750587438
- Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Di Nola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690.
- (1984) J. Chem. Phys. , vol.81 , pp. 3684-3690
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ Di Nola, A.⁴ Haak, J.R.⁵

38
- 11644250288
- Private communication
- Simmerling, C. Private communication.
- Simmerling, C.¹

39
- 36449007836
- Feller, S. E.; Zhang, Y. H.; Pastor, R. W.; Brooks, B. R. J. Chem. Phys. 1995, 103, 4613-4621.
- (1995) J. Chem. Phys. , vol.103 , pp. 4613-4621
- Feller, S.E.¹ Zhang, Y.H.² Pastor, R.W.³ Brooks, B.R.⁴

40
- 84986533303
- Sun, Y. X.; Kollman, P. A. J. Comput. Chem. 1995, 16, 1164-1169.
- (1995) Comput. Chem. , vol.16 , pp. 1164-1169
- Sun, Y.X.¹ Kollman, P.A.J.²

41
- 0003451443
- Oxford University Press: Oxford, U.K.
- Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford University Press: Oxford, U.K., 1987.
- (1987) Computer Simulations of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

42
- 0031551236
- Chitra, R.; Yashonath, S. J. Phys. Chem. 1997, B101, 5437-5445.
- (1997) J. Phys. Chem. , vol.B101 , pp. 5437-5445
- Chitra, R.¹ Yashonath, S.²

43
- 0001682055
- Kovacs, H.; Kowalewski, J.; Maliniak, A. Acta Chem. Scand. A 1987, 41, 471-479.
- (1987) Acta Chem. Scand. A , vol.41 , pp. 471-479
- Kovacs, H.¹ Kowalewski, J.² Maliniak, A.³

44
- 27144558767
- McCall, D. W.; Douglass, D. C.; Anderson, E. W. J. Chem. Phys. 1959, 31, 1555-1557.
- (1959) J. Chem. Phys. , vol.31 , pp. 1555-1557
- McCall, D.W.¹ Douglass, D.C.² Anderson, E.W.³

45
- 0001314039
- Sehgal, C. M. Ultrasonics 1995, 33, 155-161.
- (1995) Ultrasonics , vol.33 , pp. 155-161
- Sehgal, C.M.¹

46
- 0001253772
- Dixon, R. W.; Kollman, P. A. J. Comput. Chem. 1997, 18, 1632-1646.
- (1997) J. Comput. Chem. , vol.18 , pp. 1632-1646
- Dixon, R.W.¹ Kollman, P.A.²

47
- 0343177867
- Chang, T.-M.; Dang, L. X.; Peterson, K. A. J. Phys. Chem. 1997, 101, 3413-3419.
- (1997) J. Phys. Chem. , vol.101 , pp. 3413-3419
- Chang, T.-M.¹ Dang, L.X.² Peterson, K.A.³

48
- 84944179254
- Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619-721.
- (1979) J. Phys. Chem. Ref. Data , vol.8 , pp. 619-721
- Harmony, M.D.¹ Laurie, V.W.² Kuczkowski, R.L.³ Schwendeman, R.H.⁴ Ramsay, D.A.⁵ Lovas, F.J.⁶ Lafferty, W.J.⁷ Maki, A.G.⁸

49
- 0003998388
- Weast, R. C., Ed.; CRC Press: Boca Raton, FL
- CRC Handbook of Chemistry and Physics; Weast, R. C., Ed.; CRC Press: Boca Raton, FL, 1988.
- (1988) CRC Handbook of Chemistry and Physics

50
- 0003710436
- Wiley-Interscience: New York
- Riddick, J. A.; Burger, W. B.; Sakand, F. K. Organic Solvents, 3rd ed.; Wiley-Interscience: New York, 1970.
- (1970) Organic Solvents, 3rd Ed.
- Riddick, J.A.¹ Burger, W.B.² Sakand, F.K.³

51
- 0014965222
- Glasel, J. A. J. Am. Chem. Soc. 1970, 92, 372-375.
- (1970) J. Am. Chem. Soc. , vol.92 , pp. 372-375
- Glasel, J.A.¹

52
- 0012417348
- Bianco, S.; Cataliotti, R. S.; Chieli, S.; Guerrini, F.; Gaburri, C.; Paliani, G.; Peraio, A.; Scamosci, M.; Schioppa, C.; Taratza, C. Spectrochim. Acta 1986, 42A, 855-860,
- (1986) Spectrochim. Acta , vol.42 A , pp. 855-860
- Bianco, S.¹ Cataliotti, R.S.² Chieli, S.³ Guerrini, F.⁴ Gaburri, C.⁵ Paliani, G.⁶ Peraio, A.⁷ Scamosci, M.⁸ Schioppa, C.⁹ Taratza, C.¹⁰

53
- 3343017259
- Madigan, J. R.; Cleveland, F. F. J. Chem. Phys. 1951, 19, 119-123.
- (1951) J. Chem. Phys. , vol.19 , pp. 119-123
- Madigan, J.R.¹ Cleveland, F.F.²

54
- 0001223874
- Cebe, E.; Kaltenmeier, D.; Hertz, H. G. Z. Phys. Chem. (Neue Folge) 1984, 140, 181-189.
- (1984) Z. Phys. Chem. (Neue Folge) , vol.140 , pp. 181-189
- Cebe, E.¹ Kaltenmeier, D.² Hertz, H.G.³

55
- 0000277010
- Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, L.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. J. Phys. Chem. Ref. Data Suppl. 2 1982, 11, 1.
- (1982) J. Phys. Chem. Ref. Data Suppl. 2 , vol.11 , pp. 1
- Wagman, D.D.¹ Evans, W.H.² Parker, V.B.³ Schumm, R.H.⁴ Halow, L.⁵ Bailey, S.M.⁶ Churney, K.L.⁷ Nuttall, R.L.⁸

56
- 0002939124
- Meckl, S.; Zeidler, M. D. Mol. Phys. 1988, 63, 85-95.
- (1988) Mol. Phys. , vol.63 , pp. 85-95
- Meckl, S.¹ Zeidler, M.D.²

57
- 37049134356
- Collings, A. F.; Mills, R. Trans. Faraday Soc. 1970, 66, 2761-2766.
- (1970) Trans. Faraday Soc. , vol.66 , pp. 2761-2766
- Collings, A.F.¹ Mills, R.²

58
- 0003608193
- Academic Press: New York
- Moelwyn-Hughes, E. A. The chemical statics and kinetics of solutions; Academic Press: New York, 1971.
- (1971) The Chemical Statics and Kinetics of Solutions
- Moelwyn-Hughes, E.A.¹

59
- 37049131121
- McCool, M. A.; Woolf, L. A. J. Chem. Soc., Faraday Trans. 1 1972, 68, 1971-1981.
- (1972) J. Chem. Soc., Faraday Trans. 1 , vol.68 , pp. 1971-1981
- McCool, M.A.¹ Woolf, L.A.²

60
- 0043048891
- Bender, H. J.; Zeidler, M. D. Ber. Bunsen-Ges. Phys. Chem. 1971, 75, 236-242.
- (1971) Ber. Bunsen-Ges. Phys. Chem. , vol.75 , pp. 236-242
- Bender, H.J.¹ Zeidler, M.D.²

61
- 84953038520
- Harris, K. R.; Lam, H. N.; Raedt, E.; Easteal, A. J.; Price, W. E.; Woolf, L. A. Mol. Phys. 1990, 71, 1205-1221.
- (1990) Mol. Phys. , vol.71 , pp. 1205-1221
- Harris, K.R.¹ Lam, H.N.² Raedt, E.³ Easteal, A.J.⁴ Price, W.E.⁵ Woolf, L.A.⁶

62
- 0642339630
- O'Reilly, D. E. J. Chem. Phys. 1968, 49, 5416-5420.
- (1968) J. Chem. Phys. , vol.49 , pp. 5416-5420
- O'Reilly, D.E.¹

63
- 0001459112
- Evans, M. J. J. Mol. Liq. 1983, 25, 211.
- (1983) J. Mol. Liq. , vol.25 , pp. 211
- Evans, M.J.¹

64
- 11644318846
- Sandhu, H. S. J. Magn. Reson. 1978, 29, 563-572.
- (1978) J. Magn. Reson. , vol.29 , pp. 563-572
- Sandhu, H.S.¹

65
- 13344276982
- Brier, W. G.; Perry, M. D. Adv. Mol. Relax. Interact. Processes 1978, 13, 1-46.
- (1978) Adv. Mol. Relax. Interact. Processes , vol.13 , pp. 1-46
- Brier, W.G.¹ Perry, M.D.²

66
- 0343710598
- O'Reilly, D. E.; Peterson, E. M.; Yasaitis, E. L. J. Chem. Phys. 1972, 57, 890-894.
- (1972) J. Chem. Phys. , vol.57 , pp. 890-894
- O'Reilly, D.E.¹ Peterson, E.M.² Yasaitis, E.L.³

67
- 11644308544
- Rothschild, W. G. J. Chem. Phys. 1970, 53, 3265-3271.
- (1970) J. Chem. Phys. , vol.53 , pp. 3265-3271
- Rothschild, W.G.¹

68
- 0006284048
- Morgan, S. O.; Lowry, H. H. J. Phys. Chem. 1930, 34, 2385-2432.
- (1930) J. Phys. Chem. , vol.34 , pp. 2385-2432
- Morgan, S.O.¹ Lowry, H.H.²

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