SCOPUS 정보 검색 플랫폼

Physical Chemistry Chemical Physics

Volumn 15, Issue 46, 2013, Pages 20303-20312

Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

(2) Lee, Myung Won a Meuwly, Markus a

a UNIVERSITY OF BASEL (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962468383 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c3cp52713a Document Type: Article

Times cited : (24)

References (66)

1
- 0022182829
- J. T. Hynes Annu. Rev. Phys. Chem., 1985, 36, 573-597
- (1985) Annu. Rev. Phys. Chem. , vol.36 , pp. 573-597
- Hynes, J.T.¹

2
- 0001256036
- B. Bagchi Annu. Rev. Phys. Chem., 1989, 40, 115-141
- (1989) Annu. Rev. Phys. Chem. , vol.40 , pp. 115-141
- Bagchi, B.¹

3
- 79953044994
- D. Laage, G. Stirnemann, F. Sterpone, R. Rey, J. T. Hynes Annu. Rev. Phys. Chem., 2011, 62, 395-416
- (2011) Annu. Rev. Phys. Chem. , vol.62 , pp. 395-416
- Laage, D.¹ Stirnemann, G.² Sterpone, F.³ Rey, R.⁴ Hynes, J.T.⁵

4
- 33646387717
- P. Jungwirth, D. Tobias Chem. Rev., 2006, 106, 1259-1281
- (2006) Chem. Rev. , vol.106 , pp. 1259-1281
- Jungwirth, P.¹ Tobias, D.²

5
- 49449108732
- A. Savelyev, G. A. Papoian J. Phys. Chem. B, 2008, 112, 9135-9145
- (2008) J. Phys. Chem. B , vol.112 , pp. 9135-9145
- Savelyev, A.¹ Papoian, G.A.²

6
- 0004504539
- W. L. Jorgensen, C. Ravimohan J. Chem. Phys., 1985, 83, 3050-3054
- (1985) J. Chem. Phys. , vol.83 , pp. 3050-3054
- Jorgensen, W.L.¹ Ravimohan, C.²

7
- 0023346161
- P. A. Bash, U. C. Singh, R. Langridge, P. A. Kollman Science, 1987, 236, 564-568
- (1987) Science , vol.236 , pp. 564-568
- Bash, P.A.¹ Singh, U.C.² Langridge, R.³ Kollman, P.A.⁴

8
- 0024578173
- D. L. Beveridge, F. M. DiCapua Annu. Rev. Biophys. Biophys. Chem., 1989, 18, 431-492
- (1989) Annu. Rev. Biophys. Biophys. Chem. , vol.18 , pp. 431-492
- Beveridge, D.L.¹ DiCapua, F.M.²

9
- 0344796204
- J. Åqvist J. Phys. Chem., 1990, 94, 8021-8024
- (1990) J. Phys. Chem. , vol.94 , pp. 8021-8024
- Åqvist, J.¹

10
- 0542382495
- M. W. Wong, M. J. Frisch, K. B. Wiberg J. Am. Chem. Soc., 1991, 113, 4776-4782
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 4776-4782
- Wong, M.W.¹ Frisch, M.J.² Wiberg, K.B.³

11
- 7044239742
- P. Kollman Chem. Rev., 1993, 93, 2395-2417
- (1993) Chem. Rev. , vol.93 , pp. 2395-2417
- Kollman, P.¹

12
- 32844457567
- D. Sitkoff, K. A. Sharp, B. Honig J. Phys. Chem., 1994, 98, 1978-1988
- (1994) J. Phys. Chem. , vol.98 , pp. 1978-1988
- Sitkoff, D.¹ Sharp, K.A.² Honig, B.³

13
- 33751143432
- G. Hummer, L. R. Pratt, A. E. García J. Phys. Chem., 1996, 100, 1206-1215
- (1996) J. Phys. Chem. , vol.100 , pp. 1206-1215
- Hummer, G.¹ Pratt, L.R.² García, A.E.³

14
- 0031187388
- J. Florián, A. Warshel J. Phys. Chem. B, 1997, 101, 5583-5595
- (1997) J. Phys. Chem. B , vol.101 , pp. 5583-5595
- Florián, J.¹ Warshel, A.²

15
- 84961981270
- D. J. Giesen, G. D. Hawkins, D. A. Liotard, C. J. Cramer, D. G. Truhlar Theor. Chem. Acc., 1997, 98, 85-109
- (1997) Theor. Chem. Acc. , vol.98 , pp. 85-109
- Giesen, D.J.¹ Hawkins, G.D.² Liotard, D.A.³ Cramer, C.J.⁴ Truhlar, D.G.⁵

16
- 0001702831
- M. Sprik, G. Ciccotti J. Chem. Phys., 1998, 109, 7737-7744
- (1998) J. Chem. Phys. , vol.109 , pp. 7737-7744
- Sprik, M.¹ Ciccotti, G.²

17
- 62149122220
- S. C. L. Kamerlin, M. Haranczyk, A. Warshel J. Phys. Chem. B, 2009, 113, 1253-1272
- (2009) J. Phys. Chem. B , vol.113 , pp. 1253-1272
- Kamerlin, S.C.L.¹ Haranczyk, M.² Warshel, A.³

18
- 77951142226
- C. M. Baker, P. E. M. Lopes, X. Zhu, B. Roux, A. D. MacKerell Jr J. Chem. Theor. Comput., 2010, 6, 1181-1198
- (2010) J. Chem. Theor. Comput. , vol.6 , pp. 1181-1198
- Baker, C.M.¹ Lopes, P.E.M.² Zhu, X.³ Roux, B.⁴ MacKerell, A.D.⁵

19
- 79951968344
- Y. Shi, C. Wu, J. W. Ponder, P. Ren J. Comput. Chem., 2011, 32, 967-977
- (2011) J. Comput. Chem. , vol.32 , pp. 967-977
- Shi, Y.¹ Wu, C.² Ponder, J.W.³ Ren, P.⁴

20
- 0344778061
- W. C. Still, A. Tempczyk, R. C. Hawley, T. Hendrickson J. Am. Chem. Soc., 1990, 112, 6127-6129
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 6127-6129
- Still, W.C.¹ Tempczyk, A.² Hawley, R.C.³ Hendrickson, T.⁴

21
- 0029011701
- W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, P. A. Kollman 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, K.M.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

22
- 0032560959
- J. Srinivasan, T. E. Cheatham, P. Cieplak, P. A. Kollman, D. A. Case J. Am. Chem. Soc., 1998, 120, 9401-9409
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 9401-9409
- Srinivasan, J.¹ Cheatham, T.E.² Cieplak, P.³ Kollman, P.A.⁴ Case, D.A.⁵

23
- 0034521981
- P. A. Kollman, I. Massova, C. Reyes, B. Kuhn, S. Huo, L. Chong, M. Lee, T. Lee, Y. Duan, W. Wang, O. Donini, P. Cieplak, J. Srinivasan, D. A. Case, T. E. Cheatham Acc. Chem. Res., 2000, 33, 889-897
- (2000) Acc. Chem. Res. , vol.33 , pp. 889-897
- Kollman, P.A.¹ Massova, I.² Reyes, C.³ Kuhn, B.⁴ Huo, S.⁵ Chong, L.⁶ Lee, M.⁷ Lee, T.⁸ Duan, Y.⁹ Wang, W.¹⁰ Donini, O.¹¹ Cieplak, P.¹² Srinivasan, J.¹³ Case, D.A.¹⁴ Cheatham, T.E.¹⁵

24
- 84946893847
- S. Miertuš, E. Scrocco, J. Tomasi Chem. Phys., 1981, 55, 117-129
- (1981) Chem. Phys. , vol.55 , pp. 117-129
- Miertuš, S.¹ Scrocco, E.² Tomasi, J.³

25
- 84875691983
- F. Sedlmeier, R. R. Netz J. Chem. Phys., 2013, 138, 115101.
- (2013) J. Chem. Phys. , vol.138 , pp. 115101
- Sedlmeier, F.¹ Netz, R.R.²

26
- 0000795938
- G. Kaminski, E. M. Duffy, T. Matsui, W. L. Jorgensen J. Phys. Chem., 1994, 98, 13077-13082
- (1994) J. Phys. Chem. , vol.98 , pp. 13077-13082
- Kaminski, G.¹ Duffy, E.M.² Matsui, T.³ Jorgensen, W.L.⁴

27
- 4444282928
- C. Oostenbrink, A. Villa, A. E. Mark, W. F. Van Gunsteren J. Comput. Chem., 2004, 25, 1656-1676
- (2004) J. Comput. Chem. , vol.25 , pp. 1656-1676
- Oostenbrink, C.¹ Villa, A.² Mark, A.E.³ Van Gunsteren, W.F.⁴

28
- 33947397110
- D. L. Mobley, E. Dumont, J. D. Chodera, K. A. Dill J. Phys. Chem. B, 2007, 111, 2242-2254
- (2007) J. Phys. Chem. B , vol.111 , pp. 2242-2254
- Mobley, D.L.¹ Dumont, E.² Chodera, J.D.³ Dill, K.A.⁴

29
- 63649153582
- D. Horinek, S. I. Mamatkulov, R. R. Netz J. Chem. Phys., 2009, 130, 124507.
- (2009) J. Chem. Phys. , vol.130 , pp. 124507
- Horinek, D.¹ Mamatkulov, S.I.² Netz, R.R.³

30
- 79959332998
- M. W. Lee, M. Meuwly J. Phys. Chem. A, 2011, 115, 5053-5061
- (2011) J. Phys. Chem. A , vol.115 , pp. 5053-5061
- Lee, M.W.¹ Meuwly, M.²

31
- 84877697866
- T. Bereau, C. Kramer, F. W. Monnard, E. S. Nogueira, T. R. Ward, M. Meuwly J. Phys. Chem. B, 2013, 117, 5460-5471
- (2013) J. Phys. Chem. B , vol.117 , pp. 5460-5471
- Bereau, T.¹ Kramer, C.² Monnard, F.W.³ Nogueira, E.S.⁴ Ward, T.R.⁵ Meuwly, M.⁶

32
- 0000003059
- R. Radmer, P. A. Kollman J. Comput. Chem., 1997, 18, 902-919
- (1997) J. Comput. Chem. , vol.18 , pp. 902-919
- Radmer, R.¹ Kollman, P.A.²

33
- 33750970530
- F. M. Ytreberg, R. H. Swendsen, D. M. Zuckerman J. Chem. Phys., 2006, 125, 184114.
- (2006) J. Chem. Phys. , vol.125 , pp. 184114
- Ytreberg, F.M.¹ Swendsen, R.H.² Zuckerman, D.M.³

34
- 84986512474
- B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, M. Karplus J. Comput. Chem., 1983, 4, 187-217
- (1983) J. Comput. Chem. , vol.4 , pp. 187-217
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

35
- 41649119610
- N. Plattner, M. Meuwly Biophys. J., 2008, 94, 2505-2515
- (2008) Biophys. J. , vol.94 , pp. 2505-2515
- Plattner, N.¹ Meuwly, M.²

36
- 34547809547
- S. Nosé J. Chem. Phys., 1984, 81, 511-519
- (1984) J. Chem. Phys. , vol.81 , pp. 511-519
- Nosé, S.¹

37
- 0001538909
- W. G. Hoover Phys. Rev. A, 1985, 31, 1695-1697
- (1985) Phys. Rev. A , vol.31 , pp. 1695-1697
- Hoover, W.G.¹

38
- 0004016501
- W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein J. Chem. Phys., 1983, 79, 926-935
- (1983) J. Chem. Phys. , vol.79 , pp. 926-935
- Jorgensen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

39
- 2942557119
- S. Midda, A. K. Das Int. J. Quantum Chem., 2004, 98, 447-455
- (2004) Int. J. Quantum Chem. , vol.98 , pp. 447-455
- Midda, S.¹ Das, A.K.²

41
- 75749112887
- A. J. Stone J. Chem. Theor. Comput., 2005, 1, 1128-1132
- (2005) J. Chem. Theor. Comput. , vol.1 , pp. 1128-1132
- Stone, A.J.¹

42
- 36449004887
- S. E. Bradforth, E. H. Kim, D. W. Arnold, D. M. Neumark J. Chem. Phys., 1993, 98, 800-810
- (1993) J. Chem. Phys. , vol.98 , pp. 800-810
- Bradforth, S.E.¹ Kim, E.H.² Arnold, D.W.³ Neumark, D.M.⁴

43
- 0037430532
- E. M. Patrito, P. Paredes-Olivera Surf. Sci., 2003, 527, 149-162
- (2003) Surf. Sci. , vol.527 , pp. 149-162
- Patrito, E.M.¹ Paredes-Olivera, P.²

44
- 84862574161
- C. Kramer, P. Gedeck, M. Meuwly J. Comput. Chem., 2012, 33, 1673-1688
- (2012) J. Comput. Chem. , vol.33 , pp. 1673-1688
- Kramer, C.¹ Gedeck, P.² Meuwly, M.³

45
- 84986513567
- C. M. Breneman, K. B. Wiberg J. Comput. Chem., 1990, 11, 361-373
- (1990) J. Comput. Chem. , vol.11 , pp. 361-373
- Breneman, C.M.¹ Wiberg, K.B.²

46
- 0042041206
- A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, W. M. Skiff J. Am. Chem. Soc., 1992, 114, 10024-10035
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 10024-10035
- Rappé, A.K.¹ Casewit, C.J.² Colwell, K.S.³ Goddard, W.A.⁴ Skiff, W.M.⁵

47
- 84874819580
- C. Kramer, P. Gedeck, M. Meuwly J. Chem. Theor. Comput., 2013, 9, 1499-1511
- (2013) J. Chem. Theor. Comput. , vol.9 , pp. 1499-1511
- Kramer, C.¹ Gedeck, P.² Meuwly, M.³

48
- 33646940952
- J.-P. Ryckaert, G. Ciccotti, H. J. C. Berendsen J. Comput. Phys., 1977, 23, 327-341
- (1977) J. Comput. Phys. , vol.23 , pp. 327-341
- Ryckaert, J.-P.¹ Ciccotti, G.² Berendsen, H.J.C.³

49
- 0001714604
- M. Yoneya, H. J. C. Berendsen, K. Hirasawa Mol. Simul., 1994, 13, 395-405
- (1994) Mol. Simul. , vol.13 , pp. 395-405
- Yoneya, M.¹ Berendsen, H.J.C.² Hirasawa, K.³

50
- 0028342276
- N. Kumagai, K. Kawamura, T. Yokokawa Mol. Simul., 1994, 12, 177-186
- (1994) Mol. Simul. , vol.12 , pp. 177-186
- Kumagai, N.¹ Kawamura, K.² Yokokawa, T.³

51
- 78649527575
- N. Plattner, M. W. Lee, M. Meuwly Faraday Discuss., 2010, 147, 217-230
- (2010) Faraday Discuss. , vol.147 , pp. 217-230
- Plattner, N.¹ Lee, M.W.² Meuwly, M.³

52
- 33646471468
- J. G. Kirkwood J. Chem. Phys., 1935, 3, 300-313
- (1935) J. Chem. Phys. , vol.3 , pp. 300-313
- Kirkwood, J.G.¹

53
- 0000871204
- T. P. Straatsma, J. A. McCammon J. Chem. Phys., 1991, 95, 1175-1188
- (1991) J. Chem. Phys. , vol.95 , pp. 1175-1188
- Straatsma, T.P.¹ McCammon, J.A.²

54
- 36849122972
- R. W. Zwanzig J. Chem. Phys., 1954, 22, 1420-1426
- (1954) J. Chem. Phys. , vol.22 , pp. 1420-1426
- Zwanzig, R.W.¹

55
- 5244304444
- C. H. Bennett J. Comput. Phys., 1976, 22, 245-268
- (1976) J. Comput. Phys. , vol.22 , pp. 245-268
- Bennett, C.H.¹

56
- 84986519238
- S. Kumar, J. M. Rosenberg, D. Bouzida, R. H. Swendsen, P. A. Kollman J. Comput. Chem., 1992, 13, 1011-1021
- (1992) J. Comput. Chem. , vol.13 , pp. 1011-1021
- Kumar, S.¹ Rosenberg, J.M.² Bouzida, D.³ Swendsen, R.H.⁴ Kollman, P.A.⁵

57
- 84986497803
- S. Kumar, J. M. Rosenberg, D. Bouzida, R. H. Swendsen, P. A. Kollman J. Comput. Chem., 1995, 16, 1339-1350
- (1995) J. Comput. Chem. , vol.16 , pp. 1339-1350
- Kumar, S.¹ Rosenberg, J.M.² Bouzida, D.³ Swendsen, R.H.⁴ Kollman, P.A.⁵

58
- 36449002336
- M. Zacharias, T. P. Straatsma, J. A. McCammon J. Chem. Phys., 1994, 100, 9025-9031
- (1994) J. Chem. Phys. , vol.100 , pp. 9025-9031
- Zacharias, M.¹ Straatsma, T.P.² McCammon, J.A.³

59
- 84903362436
- M. W. Lee, J. K. Carr, M. Göllner, P. Hamm, M. Meuwly J. Chem. Phys., 2013, 139, 054506.
- (2013) J. Chem. Phys. , vol.139 , pp. 54506
- Lee, M.W.¹ Carr, J.K.² Göllner, M.³ Hamm, P.⁴ Meuwly, M.⁵

60
- 33845374932
- R. G. Pearson J. Am. Chem. Soc., 1986, 108, 6109-6114
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 6109-6114
- Pearson, R.G.¹

61
- 84962362068
- R. Pliego Jr., J. M. Riveros Chem. Phys. Lett., 2000, 332, 597-602
- (2000) Chem. Phys. Lett. , vol.332 , pp. 597-602
- Pliego, R.¹ Riveros, J.M.²

62
- 57849157822
- E. Harder, B. Roux J. Chem. Phys., 2008, 129, 234706.
- (2008) J. Chem. Phys. , vol.129 , pp. 234706
- Harder, E.¹ Roux, B.²

63
- 33644879448
- G. Lamoureux, B. Roux J. Phys. Chem. B, 2006, 110, 3308-3322
- (2006) J. Phys. Chem. B , vol.110 , pp. 3308-3322
- Lamoureux, G.¹ Roux, B.²

64
- 0141815521
- A. Botti, F. Bruni, S. Imberti, M. Ricci, A. Soper J. Chem. Phys., 2003, 119, 5001-5004
- (2003) J. Chem. Phys. , vol.119 , pp. 5001-5004
- Botti, A.¹ Bruni, F.² Imberti, S.³ Ricci, M.⁴ Soper, A.⁵

65
- 2942696389
- A. Botti, F. Bruni, S. Imberti, M. Ricci, A. Soper J. Chem. Phys., 2004, 120, 10154-10162
- (2004) J. Chem. Phys. , vol.120 , pp. 10154-10162
- Botti, A.¹ Bruni, F.² Imberti, S.³ Ricci, M.⁴ Soper, A.⁵

66
- 33644986630
- M. E. Tuckerman, A. Chandra, D. Marx Acc. Chem. Res., 2006, 39, 151-158
- (2006) Acc. Chem. Res. , vol.39 , pp. 151-158
- Tuckerman, M.E.¹ Chandra, A.² Marx, D.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.