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Journal of Chemical Physics

Volumn 117, Issue 10, 2002, Pages 4720-4728

Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine

(1) Cui, Qiang a

a UNIVERSITY OF WISCONSIN MADISON (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; DIMERS; HYDROGEN BONDS; POLARIZATION; QUANTUM THEORY; SOLVENTS; WATER;

MOLECULAR MECHANICAL (MM) METHOD;

MOLECULAR PHYSICS;

EID: 84961978242 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1499481 Document Type: Article

Times cited : (86)

References (86)

1
- 11744256643
- (1994) Chem. Rev. , vol.94 , pp. 2027
- Tomasi, J.¹ Persico, M.²

2
- 84961981091
- (1999) Chem. Rev. , vol.99 , pp. 2161
- Cramer, C.J.¹ Truhlar, D.G.²

3
- 0003461132
- Wiley, New York
- (1997) Computer Modeling of Reactions in Enzymes and Solution
- Warshel, A.¹

4
- 0001031179
- (1987) Adv. Chem. Phys. , vol.71 , pp. 1
- Brooks C.L. III¹ Karplus, M.² Pettitt, M.B.³

5
- 0033135638
- (1999) Proteins: Struct., Funct., Genet. , vol.35 , pp. 133
- Lazaridis, T.¹ Karplus, M.²

6
- 0032968133
- (1999) Biophys. Chem. , vol.78 , pp. 1
- Roux, B.¹ Simonson, T.²

7
- 0018318966
- (1979) Proc. Natl. Acad. Sci. U.S.A. , vol.76 , pp. 4175
- Tanford, C.¹

8
- 0010397337
- (1991) Biochemistry , vol.30 , pp. 9696
- Sharp, K.¹ Nicholls, A.² Friedman, R.³ Honig, B.⁴

9
- 0004179874
- Wiley, New York
- (1962) Classical Electrodynamics
- Jackson, J.D.¹

10
- 0029016182
- (1995) Science , vol.268 , pp. 1144
- Honig, B.¹ Nicholls, A.²

11
- 0344778061
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 6127
- Still, W.C.¹ Tempczyk, A.² Hawley, R.C.³ Hendrickson, T.⁴

12
- 0012227656
- (1996) J. Phys. Chem. , vol.100 , pp. 1578
- Schaefer, M.¹ Karplus, M.²

13
- 0024580271
- (1989) Biopolymers , vol.28 , pp. 975
- Jayaram, B.¹ Sharp, K.A.² Honig, B.³

14
- 0001490238
- (1923) Phys. Z. , vol.24 , pp. 305
- Debye, P.¹ Hückel, E.²

15
- 0028246710
- (1994) J. Mol. Biol. , vol.238 , pp. 245
- Misra, V.K.¹ Sharp, K.A.² Friedman, R.A.³ Honig, B.⁴

16
- 84946893847
- (1981) Chem. Phys. , vol.55 , pp. 117
- Miertus, S.¹ Scrocco, E.² Tomasi, J.³

17
- 84986435825
- (1995) J. Comput. Chem. , vol.16 , pp. 1449
- Cammi, R.¹ Tomasi, J.²

18
- 0031553301
- (1997) J. Phys. Chem. B , vol.101 , pp. 10506
- Mennucci, B.¹ Cancès, E.² Tomasi, J.³

19
- 0031209054
- (1997) J. Chem. Phys. , vol.107 , pp. 3032
- Cancès, E.¹ Mennucci, B.² Tomasi, J.³

20
- 84961980743
- (1993) J. Chem. Soc., Perkin Trans. 2 , vol.1993 , pp. 799
- Klamt, A.¹ Schüürmann, G.²

21
- 84962408744
- (1993) Chem. Phys. , vol.169 , pp. 11
- Floris, F.M.¹ Tani, A.² Tomasi, J.³

22
- 0001168880
- (1967) Adv. Chem. Phys. , vol.12 , pp. 225
- Linda, B.¹

23
- 84961985833
- (1986) Chem. Phys. Lett. , vol.125 , pp. 495
- Rinaldi, D.¹ Cabral, B.J.C.² Rivail, J.L.³

24
- 84988074929
- (1989) J. Comput. Chem. , vol.10 , pp. 616
- Floris, F.¹ Tomasi, J.²

25
- 0021476470
- (1984) Q. Rev. Biophys. , vol.17 , pp. 283
- Warshel, A.¹ Russell, S.T.²

26
- 0031187388
- (1997) J. Phys. Chem. B , vol.101 , pp. 5583
- Floriàn, J.¹ Warshel, A.²

27
- 84962395578
- Academic, New York
- (1986) Theory of Simple Liquids, 2nd ed.
- Hansen, J.-P.¹ McDonald, I.R.²

28
- 0010159070
- (1972) J. Chem. Phys. , vol.57 , pp. 1918
- Andersen, H.C.¹ Chandler, D.²

29
- 84962420045
- (1972) J. Chem. Phys. , vol.57 , pp. 1930
- Chandler, D.¹ Andersen, H.C.²

30
- 36749120002
- (1977) J. Chem. Phys. , vol.67 , pp. 3683
- Pratt, L.R.¹ Chandler, D.²

31
- 36749104937
- (1983) J. Chem. Phys. , vol.78 , pp. 4133
- Hirata, F.¹ Rossky, P.²

32
- 26444458905
- (1996) J. Chem. Phys. , vol.104 , pp. 7153
- Perng, B.C.¹ Newton, M.D.² Raineri, F.O.³ Friedman, H.L.⁴

33
- 0001191877
- (1996) J. Chem. Phys. , vol.105 , pp. 1546
- Sato, H.¹ Hirata, F.² Karo, S.³

34
- 0000105585
- (1996) J. Chem. Phys. , vol.104 , pp. 8678
- Beglov, D.¹ Roux, B.²

35
- 0034077942
- (2000) Biophys. J. , vol.78 , pp. 699
- Patra, C.N.¹ Yethiraj, A.²

36
- 0001084981
- (1999) J. Phys. Chem. B , vol.103 , pp. 6080

37
- 0003440479
- edited by H. L. Frisch and J. L. Lebowitz (Benjamin, New York)
- (1964) The Equilibrium Theory of Classical Fluids
- Percus, J.K.¹

38
- 36549097982
- (1986) J. Chem. Phys. , vol.85 , pp. 5971
- Chandler, D.¹ McCoy, J.D.² Singer, S.J.³

39
- 0004098212
- edited by D. Henderson (Dekker, New York)
- (1992) Fundamentals of Inhomogeneous Fluids
- Evans, R.¹

40
- 36449006815
- (1995) J. Chem. Phys. , vol.102 , pp. 5499
- Yethiraj, A.¹ Woodward, C.E.²

41
- 0033748649
- (2000) J. Phys. Chem. B , vol.104 , pp. 3721
- Cui, Q.¹ Karplus, M.²

42
- 84962345418
- (2002) J. Am. Chem. Soc. , vol.124 , pp. 1506
- Mennucci, B.¹

43
- 0034224645
- (2000) J. Chem. Phys. , vol.113 , pp. 1104
- Bandyopadhyay, P.¹ Gordon, M.S.²

44
- 84961982139
- (2002) J. Chem. Phys. , vol.116 , pp. 5023
- Bandyopadhyay, P.¹ Gordon, M.S.² Mennucci, B.³ Tomasi, J.⁴

45
- 84961984960
- (2000) J. Mol. Struct.: THEOCHEM , vol.500 , pp. 113
- Gontrani, L.¹ Mennucci, B.² Tomasi, J.³

46
- 84962376525
- (1995) J. Chem. Phys. , vol.103 , pp. 3709
- Troung, T.N.¹ Stefanovich, E.V.²

47
- 0001353657
- (1996) Chem. Phys. Lett. , vol.221 , pp. 260
- Tortonda, F.R.¹ Pascual-Ahuir, J.L.² Silla, E.³ Tunon, I.⁴

48
- 0000138517
- (1996) J. Chem. Phys. , vol.105 , pp. 1968
- Day, P.N.¹ Jensen, J.H.² Gordon, M.S.³ Webb, S.P.⁴ Stevens, W.J.⁵ Krauss, M.⁶ Garmer, D.⁷ Basch, H.⁸ Cohen, D.⁹

49
- 20644431615
- (1934) J. Chem. Phys. , vol.2 , pp. 351
- Kirkwood, J.G.¹

50
- 84986513644
- (1990) J. Comput. Chem. , vol.11 , pp. 700
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

51
- 0035312820
- (2001) Curr. Opin. Struct. Biol. , vol.11 , pp. 217
- Gogonea, V.¹ Suarez, D.² Van der Vaart, A.³ Merz, K.W.⁴

52
- 84962367344
- edited by K. B. Lipkowitza and D. B. Boyd (VCH, Weinheim)
- (1996) Reviews in Computational Chemistry , vol.7 , pp. 119
- Gao, J.¹

53
- 4243810035
- (1993) Chem. Rev. , vol.93 , pp. 2523
- Aqvist, J.¹ Warshel, A.²

54
- 0024354001
- (1989) J. Mol. Biol. , vol.208 , pp. 159
- Brooks C.L. III¹ Karplus, M.J.²

55
- 84962435541
- in press
- J. Compt. Theor. Chem.
- Formaneck, M.¹ Li, G.² Zhang, X.³ Cui, Q.⁴

56
- 84962435538
- in press
- Theor. Chem. Acc.
- Dinner, A.R.¹ Lopez, X.² Karplus, M.³

57
- 0031561292
- (1997) J. Phys. Chem. B , vol.101 , pp. 8349
- Simonson, T.¹ Archontis, G.² Karplus, M.³

58
- 0037149093
- (2001) J. Phys. Chem. B , vol.106 , pp. 1316
- Pellegrini, E.¹ Field, M.J.²

59
- 84893169025
- (1993) J. Comput. Chem. , vol.14 , pp. 1347
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³

60
- 84962383337
- (2001) J. Chem. Phys. , vol.115 , pp. 62
- Vreven, T.¹ Mennucci, B.² De Silva, C.O.³ Morokuma, K.⁴ Tomasi, J.⁵

61
- 33747754400
- (1976) Chem. Rev. , vol.76 , pp. 717
- Pierotti, R.A.¹

62
- 84962394090
- (1999) J. Chem. Phys. , vol.110 , pp. 7627
- Cammi, R.¹ Mennucci, B.² Tomasi, J.³

63
- 84962382606
- (1994) J. Chem. Phys. , vol.101 , pp. 3888
- Cammi, R.¹ Tomasi, J.²

64
- 0000672841
- (1998) J. Chem. Phys. , vol.109 , pp. 249
- Cancès, E.¹ Mennucci, B.²

65
- 84962440518
- (1998) J. Chem. Phys. , vol.109 , pp. 260
- Cancès, E.¹ Mennucci, B.² Tomasi, J.³

66
- 0003418034
- Oxford University Press, New York
- (1994) New Dimension in Quantum Chemistry: Analytical Derivative Methods in Ab Initio Molecular Electronic Structure Theory
- Yamaguchi, Y.¹ Schaefer H.F. III² Osamura, Y.³ Goddard, J.D.⁴

67
- 84961979198
- (1997) J. Chem. Phys. , vol.106 , pp. 5151
- Mennncci, D.¹ Tomasi, J.²

68
- 84986534166
- (1994) J. Comput. Chem. , vol.15 , pp. 667
- Steinbach, P.J.¹ Brooks, B.R.²

69
- 84986512474
- (1983) J. Comput. Chem. , vol.4 , pp. 187
- Brooks, B.R.¹ Burccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

70
- 0000218385
- (1999) J. Phys. Chem. A , vol.103 , pp. 3462
- Lyne, P.D.¹ Hodoscek, M.² Karplus, M.³

71
- 84962395608
- private communication
- Jensen, J.H.¹

72
- 0034801822
- (2001) J. Am. Chem. Soc. , vol.122 , pp. 2284
- Cui, Q.¹ Karplus, M.²

73
- 84961985262
- (2002) J. Phys. Chem. B , vol.106 , pp. 1768

74
- 0000036869
- (1996) J. Chem. Phys. , vol.105 , pp. 1902
- Neria, E.¹ Fischer, S.² Karplus, M.³

75
- 0004016501
- (1983) J. Chem. Phys. , vol.79 , pp. 926
- Jorgensen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

76
- 0041784950
- (1998) J. Phys. Chem. B , vol.102 , pp. 3586
- MacKerell A.D., Jr.¹ Bashford, D.² Bellott, M.³

77
- 0003877758
- CRC, New York
- (1997) Handbook of Chemistry and Physics, 78th ed.

78
- 0031167555
- (1997) J. Phys. Chem. , vol.101 , pp. 5239
- Nina, M.¹ Beglov, D.² Roux, B.³

79
- 0003158660
- (1998) Comput. Phys. Commun. , vol.109 , pp. 1
- Im, W.¹ Beglov, D.² Roux, B.³

80
- 36749119973
- (1983) J. Chem. Phys , vol.79 , pp. 6312
- Brooks C.L. III¹ Karplus, M.²

81
- 33847087157
- (1980) J. Chem. Educ. , vol.57 , pp. 346
- Haberfield, P.¹

82
- 0017781153
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 4293
- Gaffney, R.C.¹ Pierce, J.S.²

83
- 1542356431
- (1996) J. Phys. Chem. , vol.100 , pp. 16098
- Foresman, J.B.¹ Keith, T.A.² Wiberg, K.B.³ Snoonian, J.⁴ Frisch, M.J.⁵

84
- 0032557286
- (1998) Chem. Phys. Lett. , vol.288 , pp. 293
- Li, J.¹ Cramer, J.² Truhlar, D.G.³

85
- 84961974166
- (1995) Chem. Phys. Lett. , vol.240 , pp. 253
- Truong, T.N.¹ Stefanovich, E.V.²

86
- 0035249196
- (2001) J. Chem. Phys. , vol.114 , pp. 2924
- Im, W.¹ Bernèche, S.² Roux, B.³

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