SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 1, Issue 3, 2005, Pages 494-505

Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics

(3) Senn, Hans Martin a Thiel, Stephan a Thiel, Walter a

a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 26944488168 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct049844p Document Type: Article

Times cited : (83)

References (72)

1
- 0029001789
- Entsch, B.; van Berkel, W. J. H. FASEB J. 1995, 9, 476-483.
- (1995) FASEB J. , vol.9 , pp. 476-483
- Entsch, B.¹ Van Berkel, W.J.H.²

2
- 1942503244
- Jadan, A. P.; Moonen, M. J. H.; Boeren, S.; Golovleva, L. A.; Rietjens, I. M. C. M.; van Berkel, W. J. H. Adv. Synth. Catal. 2004, 346, 367-375.
- (2004) Adv. Synth. Catal. , vol.346 , pp. 367-375
- Jadan, A.P.¹ Moonen, M.J.H.² Boeren, S.³ Golovleva, L.A.⁴ Rietjens, I.M.C.M.⁵ Van Berkel, W.J.H.⁶

3
- 0033594867
- Ortiz-Maldonado, M.; Ballou, D. P.; Massey, V. Biochemistry 1999, 38, 8124-8137.
- (1999) Biochemistry , vol.38 , pp. 8124-8137
- Ortiz-Maldonado, M.¹ Ballou, D.P.² Massey, V.³

4
- 0017188035
- Entsch, B.; Ballou, D. P.; Massey, V. J. Biol. Chem. 1976, 251, 2550-2563.
- (1976) J. Biol. Chem. , vol.251 , pp. 2550-2563
- Entsch, B.¹ Ballou, D.P.² Massey, V.³

5
- 0025991742
- Entsch, B.; Palfey, B. A.; Ballou, D. P.; Massey, V. J. Biol. Chem. 1991, 266, 17341-17349.
- (1991) J. Biol. Chem. , vol.266 , pp. 17341-17349
- Entsch, B.¹ Palfey, B.A.² Ballou, D.P.³ Massey, V.⁴

6
- 0030754415
- Clarkson, J.; Palfey, B. A.; Carey, P. R. Biochemistry 1997, 36, 12560-12566.
- (1997) Biochemistry , vol.36 , pp. 12560-12566
- Clarkson, J.¹ Palfey, B.A.² Carey, P.R.³

7
- 0029892550
- van der Bolt, F. J. T.; Vervoort, J.; van Berkel, W. J. H. Eur. J. Biochem. 1996, 237, 592-600.
- (1996) Eur. J. Biochem. , vol.237 , pp. 592-600
- Van Der Bolt, F.J.T.¹ Vervoort, J.² Van Berkel, W.J.H.³

8
- 0033545981
- Moran, G. R.; Entsch, B.; Palfey, B. A.; Ballou, D. P. Biochemistry 1999, 38, 6292-6299.
- (1999) Biochemistry , vol.38 , pp. 6292-6299
- Moran, G.R.¹ Entsch, B.² Palfey, B.A.³ Ballou, D.P.⁴

9
- 1042276703
- Ortiz-Maldonado, M.; Cole, L. J.; Dumas, S. M.; Entsch, B.; Ballou, D. P. Biochemistry 2004, 43, 1569-1579.
- (2004) Biochemistry , vol.43 , pp. 1569-1579
- Ortiz-Maldonado, M.¹ Cole, L.J.² Dumas, S.M.³ Entsch, B.⁴ Ballou, D.P.⁵

10
- 0039846403
- Palfey, B. A.; Moran, G. R.; Entsch, B.; Ballou, D. P.; Massey, V. Biochemistry 1999, 38, 1153-1158.
- (1999) Biochemistry , vol.38 , pp. 1153-1158
- Palfey, B.A.¹ Moran, G.R.² Entsch, B.³ Ballou, D.P.⁴ Massey, V.⁵

11
- 0037007993
- Palfey, B. A.; Basu, R.; Frederick, K. K.; Entsch, B.; Ballou, D. P. Biochemistry 2002, 41, 8438-8446.
- (2002) Biochemistry , vol.41 , pp. 8438-8446
- Palfey, B.A.¹ Basu, R.² Frederick, K.K.³ Entsch, B.⁴ Ballou, D.P.⁵

12
- 0141791257
- Ortiz-Maldonado, M.; Entsch, B.; Ballou, D. P. Biochemistry 2003, 42, 11234-11242.
- (2003) Biochemistry , vol.42 , pp. 11234-11242
- Ortiz-Maldonado, M.¹ Entsch, B.² Ballou, D.P.³

13
- 0024798029
- Entsch, B.; Ballou, D. P. Biochim. Biophys. Acta 1989, 999, 313-322.
- (1989) Biochim. Biophys. Acta , vol.999 , pp. 313-322
- Entsch, B.¹ Ballou, D.P.²

14
- 0019321006
- Husain, M.; Entsch, B.; Ballou, D. P.; Massey, V.; Chapman, P. J. J. Biol. Chem. 1980, 255, 4189-4197.
- (1980) J. Biol. Chem. , vol.255 , pp. 4189-4197
- Husain, M.¹ Entsch, B.² Ballou, D.P.³ Massey, V.⁴ Chapman, P.J.⁵

15
- 0024533010
- van Berkel, W. J. H.; Müller, F. Eur. J. Biochem. 1989, 179, 307-314.
- (1989) Eur. J. Biochem. , vol.179 , pp. 307-314
- Van Berkel, W.J.H.¹ Müller, F.²

16
- 0026596783
- Vervoort, J.; Rietjens, I. M. C. M.; van Berkel, W. J. H.; Veeger, C. Eur. J. Biochem. 1992, 206, 479-484.
- (1992) Eur. J. Biochem. , vol.206 , pp. 479-484
- Vervoort, J.¹ Rietjens, I.M.C.M.² Van Berkel, W.J.H.³ Veeger, C.⁴

17
- 0032486798
- Ridder, L.; Mulholland, A. J.; Vervoort, J.; Rietjens, I. M. C. M. J. Am. Chem. Soc. 1998, 120, 7641-7642.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 7641-7642
- Ridder, L.¹ Mulholland, A.J.² Vervoort, J.³ Rietjens, I.M.C.M.⁴

18
- 0033512919
- Ridder, L.; Mulholland, A. J.; Rietjens, I. M. C. M.; Vervoort, J. J. Mol. Graphics Model. 1999, 17, 163-175.
- (1999) J. Mol. Graphics Model , vol.17 , pp. 163-175
- Ridder, L.¹ Mulholland, A.J.² Rietjens, I.M.C.M.³ Vervoort, J.⁴

19
- 0034725979
- Ridder, L.; Palfey, B. A.; Vervoort, J.; Rietjens, I. M. C. M. FEBS Lett. 2000, 478, 197-201.
- (2000) FEBS Lett. , vol.478 , pp. 197-201
- Ridder, L.¹ Palfey, B.A.² Vervoort, J.³ Rietjens, I.M.C.M.⁴

20
- 0037422356
- Ridder, L.; Harvey, J. N.; Rietjens, I. M. C. M.; Vervoort, J.; Mulholland, A. J. J. Phys. Chem. B 2003, 107, 2118-2126.
- (2003) J. Phys. Chem. B , vol.107 , pp. 2118-2126
- Ridder, L.¹ Harvey, J.N.² Rietjens, I.M.C.M.³ Vervoort, J.⁴ Mulholland, A.J.⁵

21
- 0035111171
- Billeter, S. R.; Hanser, C. F. W.; Mordasini, T. Z.; Scholten, M.; Thiel, W.; van Gunsteren, W. F. Phys. Chem. Chem. Phys. 2001, 3, 688-695.
- (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 688-695
- Billeter, S.R.¹ Hanser, C.F.W.² Mordasini, T.Z.³ Scholten, M.⁴ Thiel, W.⁵ Van Gunsteren, W.F.⁶

22
- 0003544049
- vdf and BIOMOS b.v.: Zürich, Switzerland, and Groningen, The Netherlands
- van Gunsteren, W. F.; Billeter, S. R.; Eising, A. A.; Hunenberger, P. H.; Krüger, P.; Mark, A. E.; Scott, W. R. P.; Tironi, I. G. Biomolecular Simulation: The GROMOS96 Manual and User Guide; vdf and BIOMOS b.v.: Zürich, Switzerland, and Groningen, The Netherlands, 1996.
- (1996) Biomolecular Simulation: The GROMOS96 Manual and User Guide
- Van Gunsteren, W.F.¹ Billeter, S.R.² Eising, A.A.³ Hunenberger, P.H.⁴ Krüger, P.⁵ Mark, A.E.⁶ Scott, W.R.P.⁷ Tironi, I.G.⁸

23
- 0003561278
- Laboratory of Chemical Physics, University of Groningen: Groningen, The Netherlands
- van Gunsteren, W. F.; Berendsen, H. J. C. GROMOS87 Program and Manual; Laboratory of Chemical Physics, University of Groningen: Groningen, The Netherlands, 1987.
- (1987) GROMOS87 Program and Manual
- Van Gunsteren, W.F.¹ Berendsen, H.J.C.²

24
- 0034658025
- Billeter, S. R.; Turner, A. J.; Thiel, W. Phys. Chem. Chem. Phys. 2000, 2, 2177-2186.
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2177-2186
- Billeter, S.R.¹ Turner, A.J.² Thiel, W.³

25
- 0242391123
- Sherwood, P.; de Vries, A. H.; Guest, M. F.; Schreckenbach, G.; Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Bromley, S. T.; Thiel, W.; Turner, A. J.; Billeter, S. R.; Terstegen, F.; Thiel, S.; Kendrick, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjøvoll, M.; Fahmi, A.; Schäfer, A.; Lennartz, C. J. Mol. Struct. (THEOCHEM) 2003, 632, 1-28.
- (2003) J. Mol. Struct. (THEOCHEM) , vol.632 , pp. 1-28
- Sherwood, P.¹ De Vries, A.H.² Guest, M.F.³ Schreckenbach, G.⁴ Catlow, C.R.A.⁵ French, S.A.⁶ Sokol, A.A.⁷ Bromley, S.T.⁸ Thiel, W.⁹ Turner, A.J.¹⁰ Billeter, S.R.¹¹ Terstegen, F.¹² Thiel, S.¹³ Kendrick, J.¹⁴ Rogers, S.C.¹⁵ Casci, J.¹⁶ Watson, M.¹⁷ King, F.¹⁸ Karlsen, E.¹⁹ Sjøvoll, M.²⁰ more..

26
- 77958459340
- Manuscript in preparation
- Thiel, S.; Senn, H. M.; Thiel, W. Manuscript in preparation.
- Thiel, S.¹ Senn, H.M.² Thiel, W.³

27
- 0842341771
- Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902-3909
- Dewar, M.J.S.¹ Zoebisch, E.G.² Healy, E.F.³ Stewart, J.J.P.⁴

28
- 77958453851
- V. 3.0a3
- ChemShell, V. 3.0a3, 2004.
- (2004) ChemShell

29
- 79952608346
- V. 6.1; Max-Planck-Institut für Kohlenforschung: Mulheim an der Ruhr, Germany
- Thiel, W. MNDO99, V. 6.1; Max-Planck-Institut für Kohlenforschung: Mulheim an der Ruhr, Germany, 2003.
- (2003) MNDO99
- Thiel, W.¹

30
- 4544369164
- Tironi, I. G.; Sperb, R.; Smith, P. E.; van Gunsteren, W. F. J. Chem. Phys. 1995, 102, 5451-5469.
- (1995) J. Chem. Phys. , vol.102 , pp. 5451-5469
- Tironi, I.G.¹ Sperb, R.² Smith, P.E.³ Van Gunsteren, W.F.⁴

31
- 2242491482
- Smith, P. E.; van Gunsteren, W. F. J. Chem. Phys. 1994, 100, 3169-3174.
- (1994) J. Chem. Phys. , vol.100 , pp. 3169-3174
- Smith, P.E.¹ Van Gunsteren, W.F.²

32
- 33750587438
- Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, 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 DiNola, A.⁴ Haak, J.R.⁵

33
- 34547809547
- Nosé, S. J. Chem. Phys. 1984, 81, 511-519.
- (1984) J. Chem. Phys. , vol.81 , pp. 511-519
- Nosé, S.¹

34
- 84943502952
- Nosé, S. Mol Phys. 1984, 52, 255-268.
- (1984) Mol. Phys. , vol.52 , pp. 255-268
- Nosé, S.¹

35
- 0001538909
- Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697.
- (1985) Phys. Rev. A , vol.31 , pp. 1695-1697
- Hoover, W.G.¹

36
- 36449000062
- Martyna, G. J.; Klein, M. L.; Tuckerman, M. J. Chem. Phys. 1992, 97, 2635-2643.
- (1992) J. Chem. Phys. , vol.97 , pp. 2635-2643
- Martyna, G.J.¹ Klein, M.L.² Tuckerman, M.³

37
- 0000300486
- Jang, S.; Voth, G. A. J. Chem. Phys. 1997, 107, 9514-9526.
- (1997) J. Chem. Phys. , vol.107 , pp. 9514-9526
- Jang, S.¹ Voth, G.A.²

38
- 33646940952
- Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. 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

39
- 0032350517
- Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York
- Kutteh, R.; Straatsma, T. P. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 1998; Vol. 12; pp 75-136.
- (1998) Reviews in Computational Chemistry , vol.12 , pp. 75-136
- Kutteh, R.¹ Straatsma, T.P.²

40
- 0024578173
- Beveridge, D. L.; DiCapua, F. M. 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

41
- 4243661501
- Carter, E. A.; Ciccotti, G.; Hynes, J. T.; Kapral, R. Chem. Phys. Lett. 1989, 156, 472-477.
- (1989) Chem. Phys. Lett. , vol.156 , pp. 472-477
- Carter, E.A.¹ Ciccotti, G.² Hynes, J.T.³ Kapral, R.⁴

42
- 0347929642
- Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. Chem. Phys. 1989, 129, 241-251.
- (1989) Chem. Phys. , vol.129 , pp. 241-251
- Ciccotti, G.¹ Ferrario, M.² Hynes, J.T.³ Kapral, R.⁴

43
- 0001235532
- Paci, E.; Ciccotti, G.; Ferrario, M.; Kapral, R. Chem. Phys. Lett. 1991, 176, 581-587.
- (1991) Chem. Phys. Lett. , vol.176 , pp. 581-587
- Paci, E.¹ Ciccotti, G.² Ferrario, M.³ Kapral, R.⁴

44
- 0001702831
- Sprik, M.; Ciccotti, G. J. Chem. Phys. 1998, 109, 7737-7744.
- (1998) J. Chem. Phys. , vol.109 , pp. 7737-7744
- Sprik, M.¹ Ciccotti, G.²

45
- 0032529893
- den Otter, W. K.; Briels, W. J. J. Chem. Phys. 1998, 109, 4139-4146.
- (1998) J. Chem. Phys. , vol.109 , pp. 4139-4146
- Den Otter, W.K.¹ Briels, W.J.²

46
- 0037329606
- Schlitter, J.; Klahn, M. J. Chem. Phys. 2003, 118, 2057-2060.
- (2003) J. Chem. Phys. , vol.118 , pp. 2057-2060
- Schlitter, J.¹ Klahn, M.²

47
- 1542273529
- Schlitter, J.; Klahn, M. Mol. Phys. 2003, 101, 3439-3443.
- (2003) Mol. Phys. , vol.101 , pp. 3439-3443
- Schlitter, J.¹ Klahn, M.²

48
- 0000871204
- Straatsma, T. P.; McCammon, J. A. J. Chem. Phys. 1991, 95, 1175-1188.
- (1991) J. Chem. Phys. , vol.95 , pp. 1175-1188
- Straatsma, T.P.¹ McCammon, J.A.²

49
- 4243812543
- Jorgensen, W. L. Chem. Phys. Lett. 1982, 92, 405-410.
- (1982) Chem. Phys. Lett. , vol.92 , pp. 405-410
- Jorgensen, W.L.¹

50
- 36549097506
- Schiferl, S. K.; Wallace, D. C. J. Chem. Phys. 1985, 83, 5203-5209.
- (1985) J. Chem. Phys. , vol.83 , pp. 5203-5209
- Schiferl, S.K.¹ Wallace, D.C.²

51
- 0002611483
- Straatsma, T. P.; Berendsen, H. J. C.; Stam, A. J. Mol. Phys. 1986, 57, 89-95.
- (1986) Mol. Phys. , vol.57 , pp. 89-95
- Straatsma, T.P.¹ Berendsen, H.J.C.² Stam, A.J.³

52
- 0000671205
- Bishop, M.; Frinks, S. J. Chem. Phys. 1987, 87, 3675-3676.
- (1987) J. Chem. Phys. , vol.87 , pp. 3675-3676
- Bishop, M.¹ Frinks, S.²

53
- 36549102647
- Flyvbjerg, H.; Petersen, H. G. J. Chem. Phys. 1989, 91, 461-466.
- (1989) J. Chem. Phys. , vol.91 , pp. 461-466
- Flyvbjerg, H.¹ Petersen, H.G.²

54
- 0003989028
- Morales, J. J.; Nuevo, M. J.; Rull, L. F. J. Comput Phys. 1990, 89, 432-438.
- (1990) J. Comput. Phys. , vol.89 , pp. 432-438
- Morales, J.J.¹ Nuevo, M.J.² Rull, L.F.³

55
- 1542742143
- Yang, W.; Bitetti-Putzer, R.; Karplus, M. J. Chem. Phys. 2004, 120, 2618-2628.
- (2004) J. Chem. Phys. , vol.120 , pp. 2618-2628
- Yang, W.¹ Bitetti-Putzer, R.² Karplus, M.³

56
- 84986533552
- Pearlman, D. A. J. Comput. Chem. 1994, 15, 105-123.
- (1994) J. Comput. Chem. , vol.15 , pp. 105-123
- Pearlman, D.A.¹

57
- 77958493724
- B is Boltzmann's constant, and h is Planck's constant
- B is Boltzmann's constant, and h is Planck's constant.

58
- 84946636483
- Ryckaert, J.-P. Mol. Phys. 1985, 55, 549-556.
- (1985) Mol. Phys. , vol.55 , pp. 549-556
- Ryckaert, J.-P.¹

59
- 0016273821
- Fixman, M. Proc. Natl. Acad. Sci. U. S. A. 1974, 71, 3050-3053.
- (1974) Proc. Natl. Acad. Sci. U. S. A , vol.71 , pp. 3050-3053
- Fixman, M.¹

60
- 77958515990
- Mathematica, V. 5.0; Wolfram Research: Champaign, IL
- Mathematica, V. 5.0; Wolfram Research: Champaign, IL, 2003.
- (2003)

61
- 33749426479
- Weisstein, E. W. Simpson's Rule; 2004; http://mathworld.wolfram.com/ SimpsonsRule.html.
- (2004) Simpson's Rule
- Weisstein, E.W.¹

62
- 0000570668
- Mann, H. B. Econometrica 1945, 13, 245-259.
- (1945) Econometrica , vol.13 , pp. 245-259
- Mann, H.B.¹

63
- 0003882111
- Arnold: London
- Kendall, M. G.; Gibbons, J. D. Rank correlation methods; Arnold: London, 1990.
- (1990) Rank Correlation Methods
- Kendall, M.G.¹ Gibbons, J.D.²

64
- 0000898845
- Shapiro, S. S.; Wilk, M. B. Biometrika 1965, 52, 591-611.
- (1965) Biometrika , vol.52 , pp. 591-611
- Shapiro, S.S.¹ Wilk, M.B.²

65
- 21844510079
- Royston, P. Appl. Statist. 1995, 44, 547-551.
- (1995) Appl. Statist. , vol.44 , pp. 547-551
- Royston, P.¹

66
- 0002212718
- Royston, P. Statistician 1993, 42, 37-43.
- (1993) Statistician , vol.42 , pp. 37-43
- Royston, P.¹

67
- 0001439402
- Royston, P. Statist. Comput 1992, 2, 117-119.
- (1992) Statist. Comput. , vol.2 , pp. 117-119
- Royston, P.¹

68
- 0000461385
- Royston, J. P. Appl. Statist. 1982, 31, 176-180.
- (1982) Appl. Statist. , vol.31 , pp. 176-180
- Royston, J.P.¹

69
- 0000386551
- Hill, I. D. Appl. Statist. 1973, 22, 424-427.
- (1973) Appl. Statist. , vol.22 , pp. 424-427
- Hill, I.D.¹

70
- 0013529040
- Wichura, M. J. Appl. Statist. 1988, 37, 477-484.
- (1988) Appl. Statist. , vol.37 , pp. 477-484
- Wichura, M.J.¹

71
- 77958507366
- Department of Statistics, Carnegie Mellon University: Pittsburgh, PA
- Vlachos, P. StatLib - Applied Statistics algorithms; Department of Statistics, Carnegie Mellon University: Pittsburgh, PA, 2004; http://lib.stat.cmu.edu/apstat/.
- (2004) StatLib - Applied Statistics Algorithms
- Vlachos, P.¹

72
- 0000718672
- von Neumann, J. Ann. Math. Stat. 1941, 12, 367-395.
- (1941) Ann. Math. Stat. , vol.12 , pp. 367-395
- Von Neumann, J.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.