SCOPUS 정보 검색 플랫폼

Journal of the American Chemical Society

Volumn 123, Issue 40, 2001, Pages 9867-9879

Molecular dynamics simulations of the mononuclear zinc-β-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism

(3) Diaz N a Suarez D b Merz Jr , K M b

a PENNSYLVANIA STATE UNIVERSITY (United States)

b UNIVERSITY OF OVIEDO (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM CHEMICAL METHODS;

CATALYSIS; COMPUTER SIMULATION; HYDROLYSIS; LINEAR PROGRAMMING; MICROORGANISMS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS;

ENZYMES;

ASPARTIC ACID; AZETIDINONE DERIVATIVE; BETA LACTAMASE; HISTIDINE; HYDROXYL GROUP; PENICILLIN G; SOLVENT; ZINC DERIVATIVE;

ARTICLE; BACILLUS CEREUS; CALCULATION; CATALYSIS; ENZYME ACTIVE SITE; ENZYME CONFORMATION; ENZYME STRUCTURE; ENZYME SUBSTRATE COMPLEX; HYDROLYSIS; MICHAELIS CONSTANT; MODEL; MOLECULAR DYNAMICS; PROTON TRANSPORT; QUANTUM CHEMISTRY; REACTION ANALYSIS; SIMULATION;

BACILLUS CEREUS; BETA-LACTAMASES; COMPUTER SIMULATION; HYDROLYSIS; MODELS, MOLECULAR; PENICILLIN G; PENICILLINS; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; ZINC;

EID: 0035840978 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja0113246 Document Type: Article

Times cited : (68)

References (73)

1
- 0001873641
- Page, M. I., Ed.; Blackie Academic & Professional: London
- (1992) β-lactamases: Mechanism of Action , pp. 199-227
- Waley, S.G.¹

2
- 0032868673
- (1999) Curr. Opin. Chem. Biol. , vol.3 , pp. 614-622
- Wang, Z.¹ Fast, W.² Valentine, A.M.³ Benkovic, S.J.⁴

3
- 0004286818
- (1998) Clin. Infect. Dis.
- Bush, K.¹

4
- 0033783426
- (2000) Curr. Opin. Microbiol. , vol.3 , pp. 489-495
- Livermore, D.M.¹ Woodford, N.²

5
- 0033023138
- (1999) FEBS Lett. , vol.443 , pp. 109-111
- Prosperi-Meys, C.¹ Llabres, G.² De Seny, D.³ Paul-Soto, R.⁴ Hernández-Valladares, M.⁵ Laraki, N.⁶ Frère, J.M.⁷ Galleni, M.⁸

6
- 0032516439
- (1998) Biochemistry , vol.37 , pp. 10173-10180
- Orellano, E.G.¹ Girardini, J.E.² Cricco, J.A.³ Ceccarelli, E.A.⁴ Vila, A.J.⁵

7
- 0029808391
- (1996) Biochemistry , vol.35 , pp. 12126-12132
- Crowder, M.W.¹ Wang, Z.² Franklin, S.L.³ Zovinka, E.P.⁴ Benkovic, S.J.⁵

8
- 0032553559
- (1998) J. Mol. Biol. , vol.284 , pp. 125-136
- Ullah, J.H.¹ Walsh, T.R.² Taylor, I.A.³ Emery, D.C.⁴ Verma, C.S.⁵ Gamblin, S.J.⁶ Spencer, J.⁷

9
- 0033531792
- (1999) J. Biol. Chem. , vol.274 , pp. 13242-13249
- Paul-Soto, R.¹ Bauer, R.² Frère, J.M.³ Galleni, M.⁴ Meyer-Klauche, W.⁵ Nolting, H.⁶ Rossolini, G.M.⁷ De Seny, D.⁸ Hernández-Valladares, M.⁹ Zeppezauer, M.¹⁰ Adolph, H.W.¹¹

10
- 0032582569
- (1998) FEBS Lett. , vol.438 , pp. 137-140
- Paul-Soto, R.¹ Hernández-Valladares, M.² Galleni, M.³ Bauer, R.⁴ Zeppezauer, M.⁵ Frère, J.M.⁶ Adolph, H.W.⁷

11
- 0034641208
- (2000) J. Am. Chem, Soc. , vol.122 , pp. 6411-6422
- Kaminskaia, N.V.¹ Spingler, B.² Lippard, S.J.³

12
- 0035852802
- (2001) Biochemistry , vol.40 , pp. 1640-1650
- Fast, W.¹ Wang, Z.² Benkovic, S.J.³

13
- 0028810769
- (1995) EMBO J. , vol.14 , pp. 4914-4921
- Carfi, A.¹ Pares, S.² Duée, E.³ Galleni, M.⁴ Duez, C.⁵ Frère, J.M.⁶ Dideberg, O.⁷

14
- 0031833739
- (1998) Acta Crysrallogr. D , vol.54 , pp. 313-323
- Carfi, A.¹ Duée, E.² Galleni, M.³ Frère, J.M.⁴ Dideberg, O.⁵

15
- 0032497362
- (1998) Biochemistry , vol.37 , pp. 12404-12411
- Fabiane, S.M.¹ Sohi, M.K.² Wan, T.³ Payne, D.J.⁴ Bateson, J.H.⁵ Mitchell, T.⁶ Sutton, B.J.⁷

16
- 7744244599
- (1996) Chem. Rev. , vol.96 , pp. 2375-2433
- Lipscomb, W.N.¹ Sträter, N.²

17
- 0035811217
- (2001) Int. J. Quantum Chem. , vol.83 , pp. 150-165
- Deerfield, D.W.¹ Carter, C.W.J.² Pedersen, L.G.³

18
- 0022373155
- (1985) Biochemistry , vol.24 , pp. 6876-6887
- Bicknell, R.¹ Waley, S.G.²

19
- 0032080039
- (1998) Biochem. J. , vol.331 , pp. 703-711
- Bounaga, S.¹ Laws, A.P.² Galleni, M.³ Page, M.I.⁴

20
- 0001600321
- (1994) Fase B J. , vol.8
- Hilliard, N.P.¹ Clark, S.D.² Shaw, R.W.³

21
- 0342323748
- (2000) Protein Sci. , vol.9 , pp. 1402-1406
- Chantalat, L.¹ Duée, E.² Galleni, M.³ Frère, J.M.⁴ Dideberg, O.⁵

22
- 0034829463
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 3759-3770
- Suárez, D.¹ Merz K.M., Jr.²

23
- 0025856583
- (1991) Biochem. J. , vol.276 , pp. 401-404
- Lim, H.M.¹ Iyer, R.K.² Pène, J.J.³

24
- 0040362704
- (2000) Biochemistry , vol.38 , pp. 6267-6274
- Bruice, T.C.¹ Benkovic, S.²

25
- 0001067597
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 8262-8270
- Hoops, S.C.¹ Anderson, K.W.² Merz K.M., Jr.³

26
- 0028815118
- (1995) Proteins , vol.21 , pp. 40-56
- Ryde, U.¹

27
- 0000730887
- (1998) J. Phys. Chem. B , vol.102 , pp. 8070-8079
- Fox, T.¹ Kollman, P.A.²

28
- 0029011701
- (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., Jr.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

29
- 84986492477
- (1990) J. Comput. Chem. , vol.11 , pp. 431-439
- Besler, B.H.¹ Merz K.M., Jr.² Kollman, P.A.³

30
- 3042524904
- (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
- Bayly, C.A.¹ Cieplak, P.² Cornell, W.D.³ Kollman, P.A.⁴

31
- 11644261806
- (1998) J. Comput. Chem. , vol.19 , pp. 1639-1662
- Morris, G.M.¹ Goodsell, D.S.² Halliday, R.S.³ Huey, R.⁴ Hart, W.E.⁵ Belew, R.K.⁶ Olson, A.J.⁷

32
- 0025135112
- (1990) Proteins: Struct. Func. Genet. , vol.8 , pp. 195-202
- Goodsell, D.S.¹ Olson, A.J.²

33
- 0004223683
- University of California: San Francisco
- (1995) LEap, 1.0 ed.
- Schafmeister, C.¹ Ross, W.S.² Romanovski, V.³

34
- 0004023353
- University of California: San Francisco
- (1997) AMBER, 5.0 ed.
- Case, D.A.¹ Pearlman, D.A.² Caldwell, J.W.³ Cheatham II, T.E.⁴ Ross, W.S.⁵ Simmerling, C.L.⁶ Darden, T.A.⁷ Merz K.M., Jr.⁸ Stanton, R.V.⁹ Cheng, A.L.¹⁰ Vincent, J.J.¹¹ Crowley, M.¹² Ferguson, D.M.¹³ Radmer, R.J.¹⁴ Seibel, G.L.¹⁵ Singh, U.C.¹⁶ Kollman, P.A.¹⁷

35
- 84946450438
- (1977) Mol. Phys. , vol.34 , pp. 1311
- Van Gunsteren, W.F.¹ Berendsen, H.J.C.²

36
- 85052507481
- Clarendon Press: Oxford
- (1987) Computer Simulation of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

37
- 33750587438
- (1984) J. Chem. Phys. , vol.81 , pp. 3684-3699
- Berendsen, H.J.C.¹ Potsma, J.P.M.² Van Gunsteren, W.F.³ DiNola, A.D.⁴ Haak, J.R.⁵

38
- 33645961739
- (1995) J. Chem. Phys. , vol.103 , pp. 8577-8593
- Essman, V.¹ Perera, L.² Berkowitz, M.L.³ Darden, T.⁴ Lee, H.⁵ Pedersen, L.G.⁶

39
- 0000577932
- (1995) J. Chem. Phys. , vol.103 , pp. 3668-3679
- Petersen, H.G.¹

40
- 84873055189
- John Wiley & Sons: New York
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

41
- 0000757079
- Yarkony, D. R., Ed.; World Scientific: Singapore
- (1995) Exchange-Correlation Approximation in Density-Functional Theory
- Becke, A.D.¹

42
- 0009780705
- (1996) J. Chem. Phys. , vol.104 , pp. 5148-5152
- Curtiss, L.A.¹ Redfern, P.C.² Smith, B.J.³ Radom, L.⁴

43
- 0001155510
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 9640-9647
- Peng, Z.¹ Merz K.M., Jr.²

44
- 0004157499
- Clarendon: Oxford
- (1990) Atoms in Molecules. A Quantum Theory
- Bader, R.F.W.¹

45
- 0000304948
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 11875-11882
- Tannor, D.J.¹ Marten, B.² Murphy, R.³ Friesner, R.A.⁴ Sitkoff, D.⁵ Nicholls, A.⁶ Ringnalda, M.⁷ Goddard III, W.A.⁸ Honig, B.⁹

47
- 0003482007
- Schrödinger, Inc.; Portland, OR
- (1998) JAGUAR, 3.5 ed.

48
- 36148995600
- (1985) J. Chem. Phys. , vol.83 , pp. 735-746
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

49
- 84988073214
- (1989) J. Comput. Chem. , vol.10 , pp. 221-264
- Stewart, J.J.P.¹

50
- 84986525833
- (1991) J. Comput. Chem. , vol.12 , pp. 320-341
- Stewart, J.J.P.¹

51
- 0043144732
- (1995) J. Chem. Phys. , vol.103 , pp. 5674-5678
- Yang, W.¹ Lee, T.-S.²

52
- 0003465444
- DIVCON99: The Pennsylvania State University
- (1999)
- Dixon, S.L.¹ Van der Vaart, A.² Gogonea, V.³ Vincent, J.J.⁴ Brothers, E.N.⁵ Suárez, D.⁶ Westerhoff, L.M.⁷ Merz, K.M.J.⁸

53
- 84962467100
- (1999) J. Phys. Chem. A , vol.103 , pp. 5171-5178
- Gogonea, V.¹ Merz K.M., Jr.²

54
- 0343725680
- (2000) J. Chem. Phys. , vol.113 , pp. 10512-10523
- Van der Vaart, A.¹ Suárez, D.² Merz K.M., Jr.³

55
- 25544459921
- (2001) Manuscript in preparation
- Brothers, E.N.¹ Suárez, D.² Deerfield, D.W.³ Merz, K.M.⁴

56
- 0033577309
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 2290-2302
- Toba, S.¹ Colombo, G.² Merz K.M., Jr.³

57
- 0037721149
- (1996) J. Phys. Chem. , vol.100 , pp. 18790-18794
- Hobza, P.¹ Selzle, H.L.² Schalg, E.W.³

58
- 0007116617
- (1991) Acc. Chem. Res. , vol.24 , pp. 290-296
- Desiraju, G.R.¹

59
- 0034679011
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 4750-4755
- Vargas, R.¹ Garza, J.² Dixon, D.A.³ Hay, B.P.⁴

60
- 2642607033
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 2146-2155
- Pitarch, J.¹ Ruiz-López, M.F.² Silla, E.³ Pascual-Ahuir, J.L.⁴ Tuñón, I.⁵

61
- 0032795252
- (1999) Acc. Chem. Res. , vol.32 , pp. 589-596
- Vahrenkamp, H.¹

62
- 0345817207
- (1994) J. Chem. Phys. , vol.101 , pp. 6658-6665
- Stanton, R.V.¹ Merz K.M., Jr.²

63
- 0031127432
- (1997) Chem. Biol. , vol.4 , pp. 259-267
- Gerlt, J.A.¹ Kreevoy, M.M.² Cleland, W.W.³ Frey, P.A.⁴

64
- 0000133152
- (1997) J. Phys. Chem. B , vol.101 , pp. 3581-3588
- Pitarch, J.¹ Ruiz-López, M.F.² Pascual-Ahuir, J.L.³ Silla, E.⁴ Tuñón, I.⁵

65
- 0030464715
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 12735-12737
- Roux, M.V.¹ Jiménez, P.² Dávalos, J.Z.³ Castaño, O.⁴ Molina, M.T.⁵ Notario, R.⁶ Herreros, M.⁷ Abboud, J.-L.M.⁸

66
- 0032708644
- (1999) Biophys. J. , vol.77 , pp. 2777-2787
- Ryde, U.¹

67
- 0002978211
- Page, M. I., Ed.; Blackie Academic & Professional: London
- (1992) The mechanisms of reactions of β-lactams , pp. 129-147
- Page, M.I.¹

68
- 37049081497
- (1989) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 1577-1581
- Laws, A.P.¹ Page, M.I.²

69
- 0033520073
- (1999) J. Biochemistry , vol.38 , pp. 10013-10023
- Wang, Z.¹ Fast, W.² Benkovic, S.³

70
- 0034809020
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 6555-6563
- Kaminskaia, N.V.¹ Spingler, B.² Lippard, S.J.³

71
- 0002796008
- Page, M. I., Ed.; Blackie Academic & Professional: London
- (1992) Structure-activity relationships: chemical , pp. 79-100
- Page, M.I.¹

72
- 0003478312
- In press
- J. Phys. Chem. B
- Díaz, N.¹ Suárez, D.² Sordo, T.L.³ Merz K.M., Jr.⁴

73
- 0034724334
- (2000) Proc. Natl. Acad. Sci. , vol.97 , pp. 3160-3165
- Atanasov, B.¹ Mustafi, D.² Makinen, M.W.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.