SCOPUS 정보 검색 플랫폼

Volumn 114, Issue 15, 2001, Pages 6925-6936

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

(5) Billeter, Salomon R a Webb, Simon P a Iordanov, Tzvetelin a Agarwal, Pratul K a Hammes Schiffer, Sharon a

a PENNSYLVANIA STATE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC PROPERTIES; ENZYMES; FREE ENERGY; HYDROGEN; MOLECULAR VIBRATIONS; NUCLEAR PROPERTIES; PERTURBATION TECHNIQUES; PROTONS; QUANTUM THEORY;

ELECTRONIC QUANTUM EFFECT; HYDROGEN TRANSFER REACTION; MULTIDIMENSIONAL VIBRATIONAL WAVE FUNCTION; NUCLEAR QUANTUM EFFECT; SURFACE HOPPING METHOD;

MOLECULAR DYNAMICS;

EID: 0035870566 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1356441 Document Type: Article

Times cited : (118)

References (70)

1
- 0000334209
- (1995) Methods Enzymol. , vol.249 , pp. 374
- Bahnson, B.J.¹ Klinman, J.P.²

2
- 0000205312
- (1998) Acc. Chem. Res. , vol.31 , pp. 397
- Kohen, A.¹ Klinman, J.P.²

3
- 0031025267
- (1997) Biochemistry , vol.36 , pp. 2603
- Kohen, A.¹ Jonsson, T.² Klinman, J.P.³

4
- 0033519723
- (1999) Nature (London) , vol.399 , pp. 496
- Kohen, A.¹ Cannio, R.² Bartolucci, S.³ Klinman, J.P.⁴

5
- 0026707687
- (1992) Biophys. J. , vol.63 , pp. 689
- Bruno, W.J.¹ Bialek, W.²

6
- 0033577351
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 1997
- Rucker, J.¹ Klinman, J.P.²

7
- 0029785756
- (1996) Biochemistry , vol.35 , pp. 9782
- Olson, L.P.¹ Luo, J.² Almarsson, O.³ Bruice, T.C.⁴

8
- 0033568337
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 8164
- Torres, R.A.¹ Schiott, B.² Bruice, T.C.³

9
- 0003461132
- (Wiley, New York)
- (1991) Computer Modeling of Chemical Reactions in Enzymes and Solutions
- Warshel, A.¹

10
- 0007836334
- (1982) J. Phys. Chem. , vol.86 , pp. 2218
- Warshel, A.¹

11
- 0017100947
- (1976) J. Mol. Biol. , vol.103 , pp. 227
- Warshel, A.¹ Levitt, M.²

12
- 84988053595
- (1986) J. Comput. Chem. , vol.7 , pp. 718
- Singh, U.¹ Kollman, P.²

13
- 84986513644
- (1990) J. Comput. Chem. , vol.11 , pp. 700
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

14
- 4243810035
- (1993) Chem. Rev. , vol.93 , pp. 2523
- Aqvist, J.¹ Warshel, A.²

15
- 0001491955
- (1996) Acc. Chem. Res. , vol.29 , pp. 298
- Gao, J.¹

16
- 0000969221
- (1984) Proc. Natl. Acad. Sci. U.S.A. , vol.81 , pp. 444
- Warshel, A.¹

17
- 0030887896
- (1997) Biochemistry , vol.36 , pp. 4800
- Cunningham, M.A.¹ Ho, L.L.² Nguyen, D.T.³ Gillilan, R.E.⁴ Bash, P.A.⁵

18
- 0041642741
- (1990) J. Chem. Phys. , vol.93 , pp. 4003
- Warshel, A.¹ Chu, Z.T.²

19
- 0000561390
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 4800
- Yadav, A.¹ Jackson, R.M.² Holbrook, J.J.³ Warshel, A.⁴

20
- 0040193886
- (1991) J. Phys. Chem. , vol.95 , pp. 8445
- Hwang, J.-K.¹ Chu, Z.T.² Yadav, A.³ Warshel, A.⁴

21
- 0029951263
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11745
- Hwang, J.-K.¹ Warshel, A.²

22
- 33751500683
- (1991) J. Phys. Chem. , vol.95 , pp. 10425
- Li, D.¹ Voth, G.A.²

23
- 0000044605
- (1993) J. Chem. Phys. , vol.98 , pp. 7361
- Azzouz, H.¹ Borgis, D.²

24
- 0000214894
- (1995) Chem. Phys. Lett. , vol.234 , pp. 416
- Pomès, R.¹ Roux, B.²

25
- 0031034836
- (1997) Science , vol.275 , pp. 817
- Tuckerman, M.E.¹ Marx, D.² Klein, M.L.³ Parrinello, M.⁴

26
- 36449001935
- (1994) J. Chem. Phys. , vol.100 , pp. 5093
- Cao, J.¹ Voth, G.A.²

27
- 36449006832
- (1994) J. Chem. Phys. , vol.100 , pp. 5106
- Cao, J.¹ Voth, G.A.²

28
- 36449001194
- (1994) J. Chem. Phys. , vol.101 , pp. 6157
- Cao, J.¹ Voth, G.A.²

29
- 36448999242
- (1994) J. Chem. Phys. , vol.101 , pp. 6168
- Cao, J.¹ Voth, G.A.²

30
- 0001213767
- (1999) J. Chem. Phys. , vol.111 , pp. 9361
- Schmitt, U.¹ Voth, G.A.²

31
- 0001323710
- (1992) J. Phys. Chem. , vol.96 , pp. 3188
- Borgis, D.¹ Tarjus, G.² Azzouz, H.³

32
- 0000026701
- (1992) J. Chem. Phys. , vol.97 , pp. 378
- Laria, D.¹ Ciccotti, G.² Ferrario, M.³ Kapral, R.⁴

33
- 27844452636
- (1995) J. Chem. Phys. , vol.102 , pp. 2487
- Staib, A.¹ Borgis, D.² Hynes, J.T.³

34
- 25944434685
- (1994) Chem. Phys. , vol.180 , pp. 271
- Bala, P.¹ Lesyng, B.² McCammon, J.A.³

35
- 33748659289
- (1996) J. Phys. Chem. , vol.100 , pp. 2535
- Bala, P.¹ Grochowski, P.² Lesyng, B.³ McCammon, J.A.⁴

36
- 0033857499
- (2000) Biophys. J. , vol.79 , pp. 1253
- Bala, P.¹ Grochowski, P.² Nowinski, K.³ Lesyng, B.⁴ McCammon, J.A.⁵

37
- 0001287922
- (1999) J. Chem. Phys. , vol.110 , pp. 11166
- Fang, J.-Y.¹ Hammes-Schiffer, S.²

38
- 36449005418
- (1994) J. Chem. Phys. , vol.101 , pp. 4657
- Hammes-Schiffer, S.¹ Tully, J.C.²

39
- 0001431146
- (1998) J. Phys. Chem. A , vol.102 , pp. 10443
- Hammes-Schiffer, S.¹

40
- 0033577302
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 2253
- Alhambra, C.¹ Gao, J.L.² Corchado, J.C.³ Villa, J.⁴ Truhlar, D.G.⁵

41
- 0034734365
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 8197
- Alhambra, C.¹ Corchado, J.C.² Sanchez, M.L.³ Gao, J.⁴ Truhlar, D.G.⁵

42
- 0001119418
- (1982) J. Biol. Chem. , vol.257 , pp. 14359
- Eklund, H.¹ Plapp, B.V.² Samama, J.-P.³ Branden, C.⁴

43
- 0028300618
- (1994) Biochemistry , vol.33 , pp. 5230
- Ramaswamy, S.¹ Eklund, H.² Plapp, B.V.³

44
- 0027196492
- (1993) Biochemistry , vol.32 , pp. 5503
- Bahnson, B.J.¹ Park, D.-H.² Kim, K.³ Plapp, B.V.⁴ Klinman, J.P.⁵

45
- 0034679001
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 4803
- Agarwal, P.K.¹ Webb, S.P.² Hammes-Schiffer, S.³

46
- 0034300544
- (2000) J. Chem. Phys. , vol.113 , pp. 5214
- Webb, S.P.¹ Hammes-Schiffer, S.²

47
- 85003652532
- (in press)
- Chem. Phys. Lett.
- Iordanov, T.¹ Billeter, S.R.² Webb, S.P.³ Hammes-Schiffer, S.⁴

48
- 33745014742
- (1932) Phys. Rev. , vol.40 , pp. 749
- Wigner, E.¹

49
- 0031553352
- (1997) J. Phys. Chem. B , vol.101 , pp. 10464
- Ando, K.¹ Hynes, J.T.²

50
- 0001672288
- (1964) Annu. Rev. Phys. Chem. , vol.15 , pp. 155
- Marcus, R.A.¹

51
- 85022816016
- (1980) Chem. Phys. , vol.49 , pp. 295
- Zusman, L.D.¹

52
- 0000354626
- (1990) J. Chem. Phys. , vol.93 , pp. 8682
- King, G.¹ Warshel, A.²

53
- 36849122972
- (1954) J. Chem. Phys. , vol.22 , pp. 1420
- Zwanzig, R.¹

54
- 13044304431
- (1990) J. Chem. Phys. , vol.93 , pp. 1061
- Tully, J.C.¹

55
- 0001135254
- (1997) J. Chem. Phys. , vol.107 , pp. 363
- Drukker, K.¹ Hammes-Schiffer, S.²

56
- 0003852362
- (American Chemical Society, Washington, D. C.)
- (1997) Algorithms for Chemical Computation
- Bennett, C.H.¹

57
- 0000694595
- (1960) J. Chem. Phys. , vol.32 , pp. 1035
- Keck, J.C.¹

58
- 36849097384
- (1973) J. Chem. Phys. , vol.58 , pp. 4684
- Anderson, J.B.¹

59
- 84871213355
- (1995) J. Chem. Phys. , vol.103 , pp. 8528
- Hammes-Schiffer, S.¹ Tully, J.C.²

60
- 0003544049
- (Biomos b.v., Zürich and Groningen, VdF Hochschulverlag, ETH Zürich, Zürich)
- (1996) Biomolecular Simulation: The GROMOS96 Manual and User Guide
- Van Gunsteren, W.F.¹ Billeter, S.R.² Eising, A.A.³ Hünenberger, P.H.⁴ Krüger, P.⁵ Mark, A.E.⁶ Scott, W.R.P.⁷ Tironi, I.G.⁸

61
- 0000285389
- (1997) J. Phys. Chem. , vol.101 , pp. 3977
- Hurley, M.M.¹ Hammes-Schiffer, S.²

62
- 0003502254
- (Benjamin/Cummings, Menlo Park, NJ)
- (1979) Physical Chemistry with Application to the Life Sciences
- Eisenberg, D.¹ Crothers, D.²

63
- 0008819754
- (1999) J. Phys. Chem. A , vol.103 , pp. 3596
- Scott, W.R.P.¹

64
- 0028815118
- (1995) Proteins: Struct., Funct., Genet. , vol.21 , pp. 40
- Ryde, U.¹

65
- 0029919895
- (1996) Eur. Biophys. J. , vol.24 , pp. 213
- Ryde, U.¹

66
- 0027434094
- (1993) Biochemistry , vol.32 , pp. 11186
- Shearer, G.L.¹ Kim, K.² Lee, K.M.³ Wang, C.K.⁴ Plapp, B.V.⁵

67
- 33646940952
- (1977) J. Comput. Phys. , vol.23 , pp. 327
- Ryckaert, J.-P.¹ Ciccotti, G.² Berendsen, H.J.C.³

68
- 33750587438
- (1994) J. Chem. Phys. , vol.81 , pp. 3684
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ DiNola, A.⁴ Haak, J.R.⁵

69
- 85052507481
- (Clarendon, Oxford)
- (1989) Computer Simulation of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

70
- 48749148224
- (1983) J. Comput. Phys. , vol.52 , pp. 24
- Andersen, H.C.¹

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