-
1
-
-
0037188007
-
Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis
-
doi:10.1021/jp020190v
-
Agarwal, P. K., Billeter, S. R. & Hammes-Schiffer, S. 2002a Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis. J. Phys. Chem. B 106, 3283-3293. (doi:10.1021/jp020190v)
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 3283-3293
-
-
Agarwal, P.K.1
Billeter, S.R.2
Hammes-Schiffer, S.3
-
2
-
-
0037022683
-
Network of coupled promoting motions in enzyme catalysis
-
doi:10.1073/pnas.052005999
-
Agarwal, P. K., Billeter, S. R., Rajagopalan, P. T., Benkovic, S. J. & Hammes-Schiffer, S. 2002b Network of coupled promoting motions in enzyme catalysis. Proc. Natl Acad. Sci. USA 99, 2794-2799. (doi:10.1073/pnas.052005999)
-
(2002)
Proc. Natl. Acad. Sci. USA
, vol.99
, pp. 2794-2799
-
-
Agarwal, P.K.1
Billeter, S.R.2
Rajagopalan, P.T.3
Benkovic, S.J.4
Hammes-Schiffer, S.5
-
3
-
-
0034734365
-
Quantum dynamics of hydride transfer in enzyme catalysis
-
doi:10. 1021/ja0014761
-
Alhambra, C., Corchado, J., Sanchez, M., Gao, J. & Truhlar, D. 2000 Quantum dynamics of hydride transfer in enzyme catalysis. J. Am. Chem. Soc. 122, 8197-8203. (doi:10. 1021/ja0014761)
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 8197-8203
-
-
Alhambra, C.1
Corchado, J.2
Sanchez, M.3
Gao, J.4
Truhlar, D.5
-
4
-
-
0000115857
-
Quantum mechanical tunneling in methylamine dehydrogenase
-
doi:10.1016/S0009-2614(01)00921-6
-
Alhambra, C., Sanchez, M. L., Corchado, J., Gao, J. L. & Truhlar, D. G. 2001 Quantum mechanical tunneling in methylamine dehydrogenase. Chem. Phys. Lett. 347, 512-518. (doi:10.1016/S0009-2614(01)00921-6)
-
(2001)
Chem. Phys. Lett.
, vol.347
, pp. 512-518
-
-
Alhambra, C.1
Sanchez, M.L.2
Corchado, J.3
Gao, J.L.4
Truhlar, D.G.5
-
5
-
-
3142762722
-
Erratum to: "Quantum mechanical tunneling in methylamine dehydrogenase"
-
doi:10.1016/S0009-2614(02)00057-X
-
Alhambra, C., Sanchez, M. L., Corchado, J., Gao, J. & Truhlar, D. G. 2002 Erratum to: "Quantum mechanical tunneling in methylamine dehydrogenase". Chem. Phys. Lett. 355, 388-394. (doi:10.1016/S0009-2614(02) 00057-X)
-
(2002)
Chem. Phys. Lett.
, vol.355
, pp. 388-394
-
-
Alhambra, C.1
Sanchez, M.L.2
Corchado, J.3
Gao, J.4
Truhlar, D.G.5
-
6
-
-
0347866726
-
Activated chemistry in the presence of a strongly symmetrically coupled vibration
-
doi:10.1063/1.475756
-
Antoniou, D. & Schwartz, S. D. 1998 Activated chemistry in the presence of a strongly symmetrically coupled vibration. J. Chem. Phys. 108, 3620-3625. (doi:10.1063/1.475756)
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 3620-3625
-
-
Antoniou, D.1
Schwartz, S.D.2
-
7
-
-
0035859446
-
Internal enzyme motions as a source of catalytic activity: Rate-promoting vibrations and hydrogen tunneling
-
doi:10.1021/jp004547b
-
Antoniou, D. & Schwartz, S. D. 2001 Internal enzyme motions as a source of catalytic activity: rate-promoting vibrations and hydrogen tunneling. J. Phys. Chem. B 105, 5553-5558. (doi:10.1021/jp004547b)
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 5553-5558
-
-
Antoniou, D.1
Schwartz, S.D.2
-
8
-
-
0036305753
-
Barrier passage and protein dynamics in enzymatically catalyzed reactions
-
doi:10.1046/j.1432-1033.2002.03021.x
-
Antoniou, D., Caratzoulas, S., Kalyanaraman, C., Mincer, J. S. & Schwartz, S. D. 2002 Barrier passage and protein dynamics in enzymatically catalyzed reactions. Eur. J. Biochem. 269, 3103-3112. (doi:10.1046/j.1432-1033. 2002.03021.x)
-
(2002)
Eur. J. Biochem.
, vol.269
, pp. 3103-3112
-
-
Antoniou, D.1
Caratzoulas, S.2
Kalyanaraman, C.3
Mincer, J.S.4
Schwartz, S.D.5
-
9
-
-
0027196492
-
Unmasking of hydrogen tunneling in the horse liver alcohol dehydrogenase reaction by site directed mutagenesis
-
doi:10.1021/bi00072a003
-
Bahnson, B. J., Park, D. H., Kim, K., Plapp, B. V. & Klinman, J. P. 1993 Unmasking of hydrogen tunneling in the horse liver alcohol dehydrogenase reaction by site directed mutagenesis. Biochemistry 32, 5503-5507. (doi:10.1021/bi00072a003)
-
(1993)
Biochemistry
, vol.32
, pp. 5503-5507
-
-
Bahnson, B.J.1
Park, D.H.2
Kim, K.3
Plapp, B.V.4
Klinman, J.P.5
-
10
-
-
4944242943
-
By chance, or by design?
-
doi:10.1038/431396a
-
Ball, P. 2004 By chance, or by design? Nature 431, 396-397. (doi:10.1038/431396a)
-
(2004)
Nature
, vol.431
, pp. 396-397
-
-
Ball, P.1
-
11
-
-
0035816226
-
Crystal structure of pentaerythritol tetranitrate reductase: "flipped" binding geometries for steroid substrates in different redox states of the enzyme
-
doi:10.1006/jmbi.2001.4779
-
Barna, T. M., Khan, H., Bruce, N. C., Barsukov, I., Scrutton, N. S. & Moody, P. C. 2001 Crystal structure of pentaerythritol tetranitrate reductase: "flipped" binding geometries for steroid substrates in different redox states of the enzyme. J. Mol. Biol. 310, 433-447. (doi:10.1006/jmbi.2001.4779)
-
(2001)
J. Mol. Biol.
, vol.310
, pp. 433-447
-
-
Barna, T.M.1
Khan, H.2
Bruce, N.C.3
Barsukov, I.4
Scrutton, N.S.5
Moody, P.C.6
-
12
-
-
0037163054
-
Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme
-
doi:10.1074/jbc.M202846200
-
Barna, T., Messiha, H. L., Petosa, C., Bruce, N. C., Scrutton, N. S. & Moody, P. C. 2002 Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme. J. Biol. Chem. 277, 30 976-30 983. (doi:10.1074/jbc.M202846200)
-
(2002)
J. Biol. Chem.
, vol.277
, pp. 30976-30983
-
-
Barna, T.1
Messiha, H.L.2
Petosa, C.3
Bruce, N.C.4
Scrutton, N.S.5
Moody, P.C.6
-
13
-
-
0033537697
-
Enzymatic H-transfer requires vibration-driven extreme tunneling
-
doi:10.1021/bi982719d
-
Basran, J., Sutcliffe, M. J. & Scrutton, N. S. 1999 Enzymatic H-transfer requires vibration-driven extreme tunneling. Biochemistry 38, 3218-3222. (doi:10.1021/bi982719d)
-
(1999)
Biochemistry
, vol.38
, pp. 3218-3222
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
14
-
-
0035794224
-
Importance of barrier shape in enzyme-catalyzed reactions - Vibrationally assisted hydrogen tunneling in tryptophan tryptophylquinone-dependent amine dehydrogenases
-
doi:10.1074/jbc.M008 141200
-
Basran, J., Patel, S., Sutcliffe, M. J. & Scrutton, N. S. 2001a Importance of barrier shape in enzyme-catalyzed reactions - vibrationally assisted hydrogen tunneling in tryptophan tryptophylquinone-dependent amine dehydrogenases. J. Biol. Chem. 276, 6234-6242. (doi:10.1074/jbc.M008 141200)
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 6234-6242
-
-
Basran, J.1
Patel, S.2
Sutcliffe, M.J.3
Scrutton, N.S.4
-
15
-
-
0035816680
-
Deuterium isotope effects during carbon-hydrogen bond cleavage by trimethylamine dehydrogenase. Implications for mechanism and vibrationally assisted hydrogen tunneling in wild-type and mutant enzymes
-
doi:10.1074/jbc.M101178200
-
Basran, J., Sutcliffe, M. J. & Scrutton, N. S. 2001b Deuterium isotope effects during carbon-hydrogen bond cleavage by trimethylamine dehydrogenase. Implications for mechanism and vibrationally assisted hydrogen tunneling in wild-type and mutant enzymes. J. Biol. Chem. 276, 24 581-22 587. (doi:10.1074/jbc.M101178200)
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 24581-122587
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
16
-
-
0242582914
-
H-tunneling in the multiple H-transfers of the catalytic cycle of morphinone reductase and in the reductive half-reaction of the homologous pentaerythritol tetranitrate reductase
-
doi:10.1074/jbc.M305983200
-
Basran, J., Harris, R. J., Sutcliffe, M. J. & Scrutton, N. S. 2003 H-tunneling in the multiple H-transfers of the catalytic cycle of morphinone reductase and in the reductive half-reaction of the homologous pentaerythritol tetranitrate reductase. J. Biol. Chem. 278, 43 973-43 982. (doi:10.1074/jbc. M305983200)
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 43973-43982
-
-
Basran, J.1
Harris, R.J.2
Sutcliffe, M.J.3
Scrutton, N.S.4
-
17
-
-
0004268527
-
The application of tunnel corrections in chemical kinetics
-
London, UK: Chapman and Hall
-
Bell, R. P. 1980 The application of tunnel corrections in chemical kinetics. The tunnel effect in chemistry, p. 140. London, UK: Chapman and Hall.
-
(1980)
The Tunnel Effect in Chemistry
, pp. 140
-
-
Bell, R.P.1
-
18
-
-
0041821836
-
A perspective on enzyme catalysis
-
doi:10.1126/science.1085515
-
Benkovic, S. J. & Hammes-Schiffer, S. 2003 A perspective on enzyme catalysis. Science 301, 1196-1202. (doi:10.1126/science.1085515)
-
(2003)
Science
, vol.301
, pp. 1196-1202
-
-
Benkovic, S.J.1
Hammes-Schiffer, S.2
-
19
-
-
0033954256
-
The protein data bank
-
doi:10.1093/nar/28.1.235
-
Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N. & Bourne, P. E. 2000 The protein data bank. Nucleic Acids Res. 28, 235-242. (doi:10.1093/nar/28.1.235)
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
20
-
-
0035861065
-
Hydride transfer in liver alcohol dehydrogenase: Quantum dynamics, kinetic isotope effects, and role of enzyme motion
-
doi:10.1021/ja011384b
-
Billeter, S. R., Webb, S. P., Agarwal, P. K., Iordanov, T. & Hammes-Schiffer, S. 2001 Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. J. Am. Chem. Soc. 123, 11 262-11 272. (doi:10.1021/ja011384b)
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 11262-11272
-
-
Billeter, S.R.1
Webb, S.P.2
Agarwal, P.K.3
Iordanov, T.4
Hammes-Schiffer, S.5
-
21
-
-
0027483247
-
Deuterium kinetic isotope effect and stopped-flow kinetic studies of the quinoprotein methylamine dehydrogenase
-
doi:10.1021/bi00061a034
-
Brooks, H. B., Jones, L. H. & Davidson, V. L. 1993 Deuterium kinetic isotope effect and stopped-flow kinetic studies of the quinoprotein methylamine dehydrogenase. Biochemistry 32, 2725. (doi:10.1021/bi00061a034)
-
(1993)
Biochemistry
, vol.32
, pp. 2725
-
-
Brooks, H.B.1
Jones, L.H.2
Davidson, V.L.3
-
22
-
-
0026707687
-
Vibrationally enhanced tunneling as a mechanism for enzymatic hydrogen transfer
-
Bruno, W. J. & Bialek, W. 1992 Vibrationally enhanced tunneling as a mechanism for enzymatic hydrogen transfer. Biophys. J. 63, 689-699.
-
(1992)
Biophys. J.
, vol.63
, pp. 689-699
-
-
Bruno, W.J.1
Bialek, W.2
-
23
-
-
0031443372
-
Evidence for a functional role of the dynamics of glycine-121 of Escherichia coli dihydrofolate reductase obtained from kinetic analysis of a site-directed mutant
-
doi:10.1021/bi9716231
-
Cameron, C. E. & Benkovic, S. J. 1997 Evidence for a functional role of the dynamics of glycine-121 of Escherichia coli dihydrofolate reductase obtained from kinetic analysis of a site-directed mutant. Biochemistry 36, 15 792-15 800. (doi:10.1021/bi9716231)
-
(1997)
Biochemistry
, vol.36
, pp. 15792-15800
-
-
Cameron, C.E.1
Benkovic, S.J.2
-
24
-
-
0032500555
-
Solvation, reorganization energy, and biological catalysis
-
doi:10.1074/jbc.273.41.26257
-
Cannon, W. R. & Benkovic, S. J. 1998 Solvation, reorganization energy, and biological catalysis. J. Biol. Chem. 273, 26 257-26 260. (doi:10.1074/jbc.273.41.26257)
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 26257-26260
-
-
Cannon, W.R.1
Benkovic, S.J.2
-
25
-
-
0029782456
-
A perspective on biological catalysis
-
doi:10.1038/nsb1096-821
-
Cannon, W. R., Singleton, S. F. & Benkovic, S. J. 1996 A perspective on biological catalysis. Nat. Struct. Biol. 3, 821-833. (doi:10.1038/nsb1096- 821)
-
(1996)
Nat. Struct. Biol.
, vol.3
, pp. 821-833
-
-
Cannon, W.R.1
Singleton, S.F.2
Benkovic, S.J.3
-
26
-
-
0035249366
-
A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases
-
doi:10.1063/1.1342817
-
Caratzoulas, S. & Schwartz, S. D. 2001 A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases. J. Chem. Phys. 114, 2910-2918. (doi:10.1063/1.1342817)
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 2910-2918
-
-
Caratzoulas, S.1
Schwartz, S.D.2
-
27
-
-
0037012441
-
Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase
-
doi:10.1021/ja017146y
-
Caratzoulas, S., Mincer, J. S. & Schwartz, S. D. 2002 Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase. J. Am. Chem. Soc. 124, 3270-3276. (doi:10.1021/ja017146y)
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3270-3276
-
-
Caratzoulas, S.1
Mincer, J.S.2
Schwartz, S.D.3
-
28
-
-
0024573393
-
Hydrogen tunneling in enzyme reactions
-
Cha, Y., Murray, C. J. & Klinman, J. P. 1989 Hydrogen tunneling in enzyme reactions. Science 243, 1325-1330.
-
(1989)
Science
, vol.243
, pp. 1325-1330
-
-
Cha, Y.1
Murray, C.J.2
Klinman, J.P.3
-
29
-
-
0026785015
-
Three-dimensional structure of the quinoprotein methylamine dehydrogenase from Paracoccus denitrificans determined by molecular replacement at 2.8 Å resolution
-
Chen, L. Y., Mathews, F. S., Davidson, V. L., Huizinga, E. G., Vellieux, F. M. D. & Hol, W. G. J. 1992 Three-dimensional structure of the quinoprotein methylamine dehydrogenase from Paracoccus denitrificans determined by molecular replacement at 2.8 Å resolution. Proteins: Struct. Funct. Genet. 14, 288-299.
-
(1992)
Proteins: Struct. Funct. Genet.
, vol.14
, pp. 288-299
-
-
Chen, L.Y.1
Mathews, F.S.2
Davidson, V.L.3
Huizinga, E.G.4
Vellieux, F.M.D.5
Hol, W.G.J.6
-
30
-
-
0032475836
-
The low barrier hydrogen bond in enzymatic catalysis
-
doi:10.1074/jbc.273.40. 25529
-
Cleland, W. W., Frey, P. A. & Gerlt, J. A. 1998 The low barrier hydrogen bond in enzymatic catalysis. J. Biol. Chem. 273, 25 529-25 532. (doi:10.1074/jbc.273.40. 25529)
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 25529-25532
-
-
Cleland, W.W.1
Frey, P.A.2
Gerlt, J.A.3
-
31
-
-
0026581745
-
Reactions of benzylamines with methylamine dehydrogenase. Evidence for a carbanionic reaction intermediate and reaction mechanism similar to eukaryotic quinoproteins
-
doi:10.1021/bi00128a012
-
Davidson, V. L., Jones, L. H. & Graichen, M. E. 1992 Reactions of benzylamines with methylamine dehydrogenase. Evidence for a carbanionic reaction intermediate and reaction mechanism similar to eukaryotic quinoproteins. Biochemistry 31, 3385. (doi:10.1021/bi00128a012)
-
(1992)
Biochemistry
, vol.31
, pp. 3385
-
-
Davidson, V.L.1
Jones, L.H.2
Graichen, M.E.3
-
32
-
-
0042905762
-
A compelling experimental test of the hypothesis that enzymes have evolved to enhance quantum mechanical tunneling in hydrogen transfer reactions: The beta-neopentylcobalamin system combined with prior adocobalamin data
-
Doll, K. M. & Finke, R. G. 2003 A compelling experimental test of the hypothesis that enzymes have evolved to enhance quantum mechanical tunneling in hydrogen transfer reactions: the beta-neopentylcobalamin system combined with prior adocobalamin data. Inorg. Chem. 42, 4849-4856.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 4849-4856
-
-
Doll, K.M.1
Finke, R.G.2
-
33
-
-
0043236031
-
The first experimental test of the hypothesis that enzymes have evolved to enhance hydrogen tunneling
-
doi:10.1021/ja030120h
-
Doll, K. M., Bender, B. R. & Finke, R. G. 2003 The first experimental test of the hypothesis that enzymes have evolved to enhance hydrogen tunneling. J. Am. Chem. Soc. 125, 10877-10884. (doi:10.1021/ja030120h)
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 10877-10884
-
-
Doll, K.M.1
Bender, B.R.2
Finke, R.G.3
-
34
-
-
0029102089
-
Dynamics of the dihydrofolate reductase-folate complex: Catalytic sites and regions known to undergo conformational change exhibit diverse dynamical features
-
doi:10.1021/bi000 35a009
-
Epstein, D. M., Benkovic, S. J. & Wright, P. E. 1995 Dynamics of the dihydrofolate reductase-folate complex: catalytic sites and regions known to undergo conformational change exhibit diverse dynamical features. Biochemistry 34, 11 037-11 048. (doi:10.1021/bi000 35a009)
-
(1995)
Biochemistry
, vol.34
, pp. 11037-11048
-
-
Epstein, D.M.1
Benkovic, S.J.2
Wright, P.E.3
-
35
-
-
0028049327
-
Dynamics of a flexible loop in dihydrofolate reductase from Escherichia coli and its implication for catalysis
-
doi:10.1021/bi00168a007
-
Falzone, C. J., Wright, P. E. & Benkovic, S. J. 1994 Dynamics of a flexible loop in dihydrofolate reductase from Escherichia coli and its implication for catalysis. Biochemistry 33, 439-442. (doi:10.1021/bi00168a007)
-
(1994)
Biochemistry
, vol.33
, pp. 439-442
-
-
Falzone, C.J.1
Wright, P.E.2
Benkovic, S.J.3
-
36
-
-
0035812383
-
QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase
-
doi:10.1021/ja016219a
-
Faulder, P. F., Tresadern, G., Chohan, K. K., Scrutton, N. S., Sutcliffe, M. J., Hillier, I. H. & Burton, N. A. 2001 QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase. J. Am. Chem. Soc. 123, 8604-8605. (doi:10.1021/ja016219a)
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 8604-8605
-
-
Faulder, P.F.1
Tresadern, G.2
Chohan, K.K.3
Scrutton, N.S.4
Sutcliffe, M.J.5
Hillier, I.H.6
Burton, N.A.7
-
37
-
-
84986513644
-
A combined quantum-mechanical and molecular mechanical potential for molecular-dynamics simulations
-
doi:10.1002/jcc.540110605
-
Field, M. J., Bash, P. A. & Karplus, M. 1990 A combined quantum-mechanical and molecular mechanical potential for molecular-dynamics simulations. J. Comput. Chem. 11, 700-733. (doi:10.1002/jcc.540110605)
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
38
-
-
21244497608
-
Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis
-
doi:10.1146/annurev.physchem.55.091602.094410
-
Friesner, R. A. & Guallar, V. 2005 Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. Annu. Rev. Phys. Chem. 56, 389-427. (doi:10.1146/annurev. physchem.55.091602.094410)
-
(2005)
Annu. Rev. Phys. Chem.
, vol.56
, pp. 389-427
-
-
Friesner, R.A.1
Guallar, V.2
-
39
-
-
84871008794
-
-
Pittsburgh, PA: Gaussian Inc.
-
Frisch, M. J. et al. 1995 GAUSSIAN 94. Pittsburgh, PA: Gaussian Inc.
-
(1995)
GAUSSIAN 94
-
-
Frisch, M.J.1
-
40
-
-
0036025446
-
Quantum mechanical methods for enzyme kinetics
-
doi:10.1146/annurev.physchem.53.091301.150114
-
Gao, J. & Truhlar, D. G. 2002 Quantum mechanical methods for enzyme kinetics. Annu. Rev. Phys. Chem. 53, 467-505. (doi:10.1146/annurev.physchem.53. 091301.150114)
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 467-505
-
-
Gao, J.1
Truhlar, D.G.2
-
41
-
-
0037472678
-
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects
-
doi:10.1002/jcc.10154
-
Garcia-Viloca, M., Alhambra, C., Truhlar, D. G. & Gao, J. L. 2003 Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects. J. Comput. Chem. 24, 177-190. (doi:10.1002/jcc.10154)
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 177-190
-
-
Garcia-Viloca, M.1
Alhambra, C.2
Truhlar, D.G.3
Gao, J.L.4
-
42
-
-
0346726109
-
How enzymes work: Analysis by modern rate theory and computer simulations
-
doi:10.1126/science.1088172
-
Garcia-Viloca, M., Gao, J., Karplus, M. & Truhlar, D. G. 2004 How enzymes work: analysis by modern rate theory and computer simulations. Science 303, 186-195. (doi:10.1126/science.1088172)
-
(2004)
Science
, vol.303
, pp. 186-195
-
-
Garcia-Viloca, M.1
Gao, J.2
Karplus, M.3
Truhlar, D.G.4
-
43
-
-
0013616075
-
Direct dynamics calculations with neglect of diatomic differential overlap molecular orbital theory with specific reaction parameters
-
doi:10.1021/j100165a009
-
González-Lafont, A., Truong, T. N. & Truhlar, D. G. 1991 Direct dynamics calculations with neglect of diatomic differential overlap molecular orbital theory with specific reaction parameters. J. Phys. Chem. 95, 4618-4627. (doi:10.1021/j100165a009)
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 4618-4627
-
-
González-Lafont, A.1
Truong, T.N.2
Truhlar, D.G.3
-
44
-
-
0024379962
-
Evidence that protium and deuterium undergo significant tunneling in the reaction catalyzed by bovine serum amine oxidase
-
doi:10.1021/bi00442a010
-
Grant, K. L. & Klinman, J. P. 1989 Evidence that protium and deuterium undergo significant tunneling in the reaction catalyzed by bovine serum amine oxidase. Biochemistry 28, 6597-6605. (doi:10.1021/bi00442a010)
-
(1989)
Biochemistry
, vol.28
, pp. 6597-6605
-
-
Grant, K.L.1
Klinman, J.P.2
-
45
-
-
0037069410
-
Impact of enzyme motion on activity
-
doi:10.1021/bi0267137
-
Hammes-Schiffer, S. 2002 Impact of enzyme motion on activity. Biochemistry 41, 13 335-13 343. (doi:10.1021/bi0267137)
-
(2002)
Biochemistry
, vol.41
, pp. 13335-13343
-
-
Hammes-Schiffer, S.1
-
46
-
-
1842839777
-
Quantum-classical simulation methods for hydrogen transfer in enzymes: A case study of dihydrofolate reductase
-
doi:10.1016/j.sbi.2004.03.008
-
Hammes-Schiffer, S. 2004 Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase. Curr. Opin. Struct. Biol. 14, 192-201. (doi:10.1016/j.sbi.2004.03.008)
-
(2004)
Curr. Opin. Struct. Biol.
, vol.14
, pp. 192-201
-
-
Hammes-Schiffer, S.1
-
47
-
-
0034673186
-
Kinetic studies of the mechanism of C-H bond breakge by the heterotetrameric sarcosine oxidase of Arthrobacter sp 1-IN
-
doi:10.1021/bi991941v
-
Harris, R. J., Meskys, R., Sutcliffe, M. J. & Scrutton, N. S. 2000 Kinetic studies of the mechanism of C-H bond breakge by the heterotetrameric sarcosine oxidase of Arthrobacter sp 1-IN. Biochemistry 39, 1189-1198. (doi:10.1021/bi991941v)
-
(2000)
Biochemistry
, vol.39
, pp. 1189-1198
-
-
Harris, R.J.1
Meskys, R.2
Sutcliffe, M.J.3
Scrutton, N.S.4
-
48
-
-
2442548491
-
Proton-coupled electron transfer in soybean lipoxygenase
-
doi:10.1021/ja039606o
-
Hatcher, E., Soudackov, A. V. & Hammes-Schiffer, S. 2004 Proton-coupled electron transfer in soybean lipoxygenase. J. Am. Chem. Soc. 126, 5763-5775. (doi:10.1021/ja039606o)
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 5763-5775
-
-
Hatcher, E.1
Soudackov, A.V.2
Hammes-Schiffer, S.3
-
49
-
-
0029134854
-
Unusually large isotope effect for the reaction of aromatic amine dehydrogenase A common feature of quinoproteins?
-
Hyun, Y. L. & Davidson, V. L. 1995a Unusually large isotope effect for the reaction of aromatic amine dehydrogenase A common feature of quinoproteins? Biochim. Biophys. Acta 1251, 198-200.
-
(1995)
Biochim. Biophys. Acta
, vol.1251
, pp. 198-200
-
-
Hyun, Y.L.1
Davidson, V.L.2
-
50
-
-
0029122664
-
Electron transfer reactions between aromatic amine dehydrogenase and azurin
-
doi:10.1021/bi00038a020
-
Hyun, Y.-L. & Davidson, V. L. 1995b Electron transfer reactions between aromatic amine dehydrogenase and azurin. Biochemistry 34, 12 249-12 254. (doi:10.1021/bi00038a020)
-
(1995)
Biochemistry
, vol.34
, pp. 12249-12254
-
-
Hyun, Y.-L.1
Davidson, V.L.2
-
51
-
-
0028601412
-
Hydrogen tunneling in the flavoenzyme monoamine oxidase B
-
doi:10.1021/bi00253a026
-
Jonsson, T., Edmondson, D. E. & Klinman, J. P. 1994 Hydrogen tunneling in the flavoenzyme monoamine oxidase B. Biochemistry 33, 14 871-14 878. (doi:10.1021/bi00253a026)
-
(1994)
Biochemistry
, vol.33
, pp. 14871-14878
-
-
Jonsson, T.1
Edmondson, D.E.2
Klinman, J.P.3
-
52
-
-
0001159752
-
The experimental manifestations of corner-cutting tunneling
-
doi:10.1021/ja00044a024
-
Kim, Y. H. & Kreevoy, M. M. 1992 The experimental manifestations of corner-cutting tunneling. J. Am. Chem. Soc. 114, 7116-7123. (doi:10.1021/ ja00044a024)
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7116-7123
-
-
Kim, Y.H.1
Kreevoy, M.M.2
-
53
-
-
0036301901
-
Environmentally coupled hydrogen tunneling. Linking catalysis to dynamics
-
doi:10.1046/j.1432-1033.2002.03022.x
-
Knapp, M. J. & Klinman, J. P. 2002 Environmentally coupled hydrogen tunneling. Linking catalysis to dynamics. Eur. J. Biochem. 269, 3113-3121. (doi:10.1046/j.1432-1033.2002.03022.x)
-
(2002)
Eur. J. Biochem.
, vol.269
, pp. 3113-3121
-
-
Knapp, M.J.1
Klinman, J.P.2
-
54
-
-
0037123216
-
Temperature-dependent isotope effects in soybean lipoxygenase-1: Correlating hydrogen tunneling with protein dynamics
-
doi:10.1021/ja012205t
-
Knapp, M. J., Rickert, K. & Klinman, J. P. 2002 Temperature-dependent isotope effects in soybean lipoxygenase-1: correlating hydrogen tunneling with protein dynamics. J. Am. Chem. Soc. 124, 3865-3874. (doi:10.1021/ja012205t)
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3865-3874
-
-
Knapp, M.J.1
Rickert, K.2
Klinman, J.P.3
-
55
-
-
0037123292
-
Boundary conditions for the Swain-Schaad relationship as a criterion for hydrogen tunneling
-
doi:10.1021/ja016909e
-
Kohen, A. & Jensen, J. H. 2002 Boundary conditions for the Swain-Schaad relationship as a criterion for hydrogen tunneling. J. Am. Chem. Soc. 124, 3858-3864. (doi:10.1021/ja016909e)
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3858-3864
-
-
Kohen, A.1
Jensen, J.H.2
-
56
-
-
0000205312
-
Enzyme catalysis: Beyond classical paradigms
-
doi:10.1021/ar9701225
-
Kohen, A. & Klinman, J. P. 1998 Enzyme catalysis: beyond classical paradigms. Acc. Chem. Res. 31, 397-404. (doi:10.1021/ar9701225)
-
(1998)
Acc. Chem. Res.
, vol.31
, pp. 397-404
-
-
Kohen, A.1
Klinman, J.P.2
-
57
-
-
0033168713
-
Hydrogen tunneling in biology
-
doi:10.1016/S1074-5521(99)80058-1
-
Kohen, A. & Klinman, J. P. 1999 Hydrogen tunneling in biology. Chem. Biol. 6, R191-R198. (doi:10.1016/S1074-5521(99)80058-1)
-
(1999)
Chem. Biol.
, vol.6
-
-
Kohen, A.1
Klinman, J.P.2
-
58
-
-
0033519723
-
Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase
-
doi:10.1038/20981
-
Kohen, A., Cannio, R., Bartolucci, S. & Klinman, J. P. 1999 Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase. Nature 399, 496-499. (doi:10.1038/20981)
-
(1999)
Nature
, vol.399
, pp. 496-499
-
-
Kohen, A.1
Cannio, R.2
Bartolucci, S.3
Klinman, J.P.4
-
60
-
-
0033305793
-
Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis
-
doi:10.1139/cjc-77-5-6-1085
-
Kuznetsov, A. M. & Ulstrup, J. 1999 Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis. Can. J. Chem. 77, 1085-1096. (doi:10.1139/cjc-77-5-6-1085)
-
(1999)
Can. J. Chem.
, vol.77
, pp. 1085-1096
-
-
Kuznetsov, A.M.1
Ulstrup, J.2
-
61
-
-
0038286174
-
The rate of hydrolysis of phosphomonoester dianions and the exceptional catalytic proficiencies of protein and inositol phosphatases
-
doi:10.1073/pnas.0631607100
-
Lad, C., Williams, N. H. & Wolfenden, R. 2003 The rate of hydrolysis of phosphomonoester dianions and the exceptional catalytic proficiencies of protein and inositol phosphatases. Proc. Natl Acad. Sci. USA 100, 5607-5610. (doi:10.1073/pnas.0631607100)
-
(2003)
Proc. Natl. Acad. Sci. USA
, vol.100
, pp. 5607-5610
-
-
Lad, C.1
Williams, N.H.2
Wolfenden, R.3
-
62
-
-
9944236426
-
Structural bases of hydrogen tunneling in enzymes: Progress and puzzles
-
Liang, Z.-X. & Klinman, J. P. 2004 Structural bases of hydrogen tunneling in enzymes: progress and puzzles. Curr. Opin. struct. Biol. 14, 648-655.
-
(2004)
Curr. Opin. Struct. Biol.
, vol.14
, pp. 648-655
-
-
Liang, Z.-X.1
Klinman, J.P.2
-
63
-
-
3042709505
-
Thermal-activated protein mobility and its correlation with catalysis in thermophilic alcohol dehydrogenase
-
doi:10.1073/pnas.0403337101
-
Liang, Z. X., Lee, T., Resing, K. A., Ann, N. G. & Klinman, J. P. 2004 Thermal-activated protein mobility and its correlation with catalysis in thermophilic alcohol dehydrogenase. Proc. Natl Acad. Sci. USA 101, 9556-9561. (doi:10.1073/pnas.0403337101)
-
(2004)
Proc. Natl. Acad. Sci. USA
, vol.101
, pp. 9556-9561
-
-
Liang, Z.X.1
Lee, T.2
Resing, K.A.3
Ann, N.G.4
Klinman, J.P.5
-
64
-
-
79954585410
-
Molecular modeling of the kinetic isotope effect for the [1,5] sigmatropic rearrangement of cis-1,3-pentadiene
-
doi:10.1021/ja00059a041
-
Liu, Y. P., Lynch, G. C., Truong, T. N., Lu, D. H., Truhlar, D. G. & Garrett, B. C. 1993 Molecular modeling of the kinetic isotope effect for the [1,5] sigmatropic rearrangement of cis-1,3-pentadiene. J. Am. Chem. Soc. 115, 2408-2415. (doi:10.1021/ja00059a041)
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2408-2415
-
-
Liu, Y.P.1
Lynch, G.C.2
Truong, T.N.3
Lu, D.H.4
Truhlar, D.G.5
Garrett, B.C.6
-
65
-
-
0242267579
-
Evidence for environmentally coupled hydrogen tunneling during dihydrofolate reductase catalysis
-
doi:10.1021/ja035692g
-
Maglia, G. & Allemann, R. K. 2003 Evidence for environmentally coupled hydrogen tunneling during dihydrofolate reductase catalysis. J. Am. Chem. Soc. 125, 13 372-13 373. (doi:10.1021/ja035692g)
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 13372-13373
-
-
Maglia, G.1
Allemann, R.K.2
-
66
-
-
0022004980
-
Electron transfers in chemistry and biology
-
Marcus, R. A. & Sutin, N. 1985 Electron transfers in chemistry and biology. Biochim. Biophys. Acta 811, 265-322.
-
(1985)
Biochim. Biophys. Acta
, vol.811
, pp. 265-322
-
-
Marcus, R.A.1
Sutin, N.2
-
67
-
-
84986527758
-
A new 'ab initio + molecular mechanics' geometry optimization scheme of equilibrium structures and transition states
-
doi:10.1002/jcc.540160911
-
Maseras, F. & Morokuma, K. 1995 A new 'ab initio + molecular mechanics' geometry optimization scheme of equilibrium structures and transition states. J. Comput. Chem. 16, 1170-1179. (doi:10.1002/jcc.540160911)
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1170-1179
-
-
Maseras, F.1
Morokuma, K.2
-
68
-
-
33645801770
-
Atomic description of an enzyme reaction dominated by proton tunneling
-
Masgrau, L., Roujeinikova, A., Johannissen, L. O., Hothi, P., Basran, J., Ranaghan, K. E., Mulholland, A. J., Sutcliffe, M. J., Scrutton, N. S. & Leys, D. 2006 Atomic description of an enzyme reaction dominated by proton tunneling. Science 312, 237-241.
-
(2006)
Science
, vol.312
, pp. 237-241
-
-
Masgrau, L.1
Roujeinikova, A.2
Johannissen, L.O.3
Hothi, P.4
Basran, J.5
Ranaghan, K.E.6
Mulholland, A.J.7
Sutcliffe, M.J.8
Scrutton, N.S.9
Leys, D.10
-
69
-
-
0040393340
-
-
ed. J. A. Jongejan & J. A. Duine, Dordrecht, The Netherlands: Kluwer Academic Publishers
-
McWhirter, R. B. & Klapper, M. H. 1989 In PQQ and quinoproteins (ed. J. A. Jongejan & J. A. Duine), p. 259. Dordrecht, The Netherlands: Kluwer Academic Publishers.
-
(1989)
PQQ and Quinoproteins
, pp. 259
-
-
McWhirter, R.B.1
Klapper, M.H.2
-
70
-
-
0037426823
-
A computational method to identify residues important in creating a protein promoting vibration in enzymes
-
doi:10.1021/jp027017j
-
Mincer, J. S. & Schwartz, S. D. 2003 A computational method to identify residues important in creating a protein promoting vibration in enzymes. J. Phys. Chem. B 107, 366-371. (doi:10.1021/jp027017j)
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 366-371
-
-
Mincer, J.S.1
Schwartz, S.D.2
-
71
-
-
2342448523
-
Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: A model for enzymatic catalysis
-
doi:10.1063/1.1690239
-
Mincer, J. S. & Schwartz, S. D. 2004 Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: a model for enzymatic catalysis. J. Chem. Phys. 120, 7755-7760. (doi:10.1063/1.1690239)
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7755-7760
-
-
Mincer, J.S.1
Schwartz, S.D.2
-
72
-
-
27144494583
-
Modelling enzyme reaction mechanisms, specificity and catalysis
-
doi:10.1016/S1359-6446(05)03611-1
-
Mulholland, A. J. 2005 Modelling enzyme reaction mechanisms, specificity and catalysis. Drug Discov. Today 10, 1393-1402. (doi:10.1016/S1359-6446(05) 03611-1)
-
(2005)
Drug Discov. Today
, vol.10
, pp. 1393-1402
-
-
Mulholland, A.J.1
-
73
-
-
0032475870
-
Enzyme catalytic power minireview series
-
doi:10.1074/jbc.273. 40.25527
-
Neet, K. E. 1998 Enzyme catalytic power minireview series. J. Biol. Chem. 273, 25 527-25 578. (doi:10.1074/jbc.273. 40.25527)
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 25527-25578
-
-
Neet, K.E.1
-
74
-
-
1542317813
-
Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase
-
doi:10.1021/ja0372331
-
Olsson, M. H., Siegbahn, P. E. & Warshel, A. 2004 Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase. J. Am. Chem. Soc. 126, 2820-2828. (doi:10.1021/ja0372331)
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 2820-2828
-
-
Olsson, M.H.1
Siegbahn, P.E.2
Warshel, A.3
-
75
-
-
0035928796
-
Backbone dynamics in dihydrofolate reductase complexes: Role of loop flexibility in the catalytic mechanism
-
doi:10.1021/bi010621k
-
Osborne, M. J., Schnell, J., Benkovic, S. J., Dyson, H. J. & Wright, P. E. 2001 Backbone dynamics in dihydrofolate reductase complexes: role of loop flexibility in the catalytic mechanism. Biochemistry 40, 9846-9859. (doi:10.1021/bi010621k)
-
(2001)
Biochemistry
, vol.40
, pp. 9846-9859
-
-
Osborne, M.J.1
Schnell, J.2
Benkovic, S.J.3
Dyson, H.J.4
Wright, P.E.5
-
76
-
-
0004023363
-
-
San Francisco, CA: University of California
-
Pearlman, D. A. et al. 1995 AMBER. San Francisco, CA: University of California.
-
(1995)
AMBER
-
-
Pearlman, D.A.1
-
77
-
-
19944416878
-
Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase
-
doi:10.1021/jp051184c
-
Pu, J. Z., Ma, S. H., Gao, J. L. & Truhlar, D. G. 2005 Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. J. Phys. Chem. B 109, 8551-8556. (doi:10.1021/jp051184c)
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 8551-8556
-
-
Pu, J.Z.1
Ma, S.H.2
Gao, J.L.3
Truhlar, D.G.4
-
78
-
-
0037159205
-
Coupling interactions of distal residues enhance dihydrofolate reductase catalysis: Mutational effects on hydride transfer rates
-
doi:10.1021/bi026369d
-
Rajagopalan, P. T., Lutz, S. & Benkovic, S. J. 2002 Coupling interactions of distal residues enhance dihydrofolate reductase catalysis: mutational effects on hydride transfer rates. Biochemistry 41, 12 618-21 268. (doi:10.1021/bi026369d)
-
(2002)
Biochemistry
, vol.41
, pp. 12618-21268
-
-
Rajagopalan, P.T.1
Lutz, S.2
Benkovic, S.J.3
-
79
-
-
3042653719
-
Response to comment on "effect of active site mutation Phe93→Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: A molecular dynamics study"
-
doi:10.1021/jp035474+
-
Schwartz, S. D. 2003 Response to comment on "effect of active site mutation Phe93→Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: a molecular dynamics study". J. Phys. Chem. B 107, 12 372. (doi:10.1021/jp035474+)
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 12372
-
-
Schwartz, S.D.1
-
80
-
-
1842763785
-
Temperature dependence of kinetic isotope effects for enzymatic carbon-hydrogen bond cleavage
-
Siebrand, W. & Smedarchina, Z. 2004 Temperature dependence of kinetic isotope effects for enzymatic carbon-hydrogen bond cleavage. J. Phys. Chem. 108, 4185-4195.
-
(2004)
J. Phys. Chem.
, vol.108
, pp. 4185-4195
-
-
Siebrand, W.1
Smedarchina, Z.2
-
81
-
-
1842830209
-
Tunneling and coupled motion in the Escherichia coli dihydrofolate reductase catalysis
-
doi:10.1021/ja031683w
-
Sikorski, R. S., Wang, L., Markham, K. A., Rajagopalan, P. T. R., Benkovic, S. J. & Kohen, A. 2004 Tunneling and coupled motion in the Escherichia coli dihydrofolate reductase catalysis. J. Am. Chem. Soc. 126, 4778-4779. (doi:10.1021/ja031683w)
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 4778-4779
-
-
Sikorski, R.S.1
Wang, L.2
Markham, K.A.3
Rajagopalan, P.T.R.4
Benkovic, S.J.5
Kohen, A.6
-
82
-
-
84988053595
-
- exchange reaction and gas phase protonation of polyethers
-
doi:10.1002/jcc.540070604
-
- exchange reaction and gas phase protonation of polyethers. J. Comput. Chem. 7, 718-730. (doi:10.1002/jcc.540070604)
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 718-730
-
-
Singh, U.C.1
Kollman, P.A.2
-
83
-
-
0004000702
-
-
Minneapolis, MN: University of Minnesota
-
Steckler, R. et al. 1997 POLYRATE. Minneapolis, MN: University of Minnesota.
-
(1997)
POLYRATE
-
-
Steckler, R.1
-
84
-
-
84988129057
-
Optimization of parameters for semiempirical methods I. Method
-
Stewart, J. J. P. 1989 Optimization of parameters for semiempirical methods I. Method. J. Comput. Phys. 10, 209-220.
-
(1989)
J. Comput. Phys.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
85
-
-
0036305396
-
A new conceptual framework for enzyme catalysis. Hydrogen tunnelling coupled to enzyme dynamics in flavoprotein and quinoprotein enzymes
-
doi:10.1046/j.1432-1033.2002.03020.x
-
Sutcliffe, M. J. & Scrutton, N. S. 2002 A new conceptual framework for enzyme catalysis. Hydrogen tunnelling coupled to enzyme dynamics in flavoprotein and quinoprotein enzymes. Eur. J. Biochem. 269, 3096-3102. (doi:10.1046/j.1432-1033.2002.03020.x)
-
(2002)
Eur. J. Biochem.
, vol.269
, pp. 3096-3102
-
-
Sutcliffe, M.J.1
Scrutton, N.S.2
-
86
-
-
0037035975
-
Calculations of hydrogen tunnelling and enzyme catalysis: A comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase
-
doi:10.1016/S0009-2614(02)00654-1
-
Tresadern, G., McNamara, J. P., Mohr, M., Wang, H., Burton, N. A. & Hillier, I. H. 2002 Calculations of hydrogen tunnelling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase. Chem. Phys. Lett. 358, 489-494. (doi:10.1016/S0009-2614(02)00654- 1)
-
(2002)
Chem. Phys. Lett.
, vol.358
, pp. 489-494
-
-
Tresadern, G.1
McNamara, J.P.2
Mohr, M.3
Wang, H.4
Burton, N.A.5
Hillier, I.H.6
-
87
-
-
0036971585
-
Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions
-
doi:10.1039/b201183m
-
Tresadern, G., Nunez, S., Faulder, P. F., Wang, H., Hillier, I. H. & Burton, N. A. 2003a Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions. Faraday Dis. 122, 223-242. (doi:10.1039/b201183m)
-
(2003)
Faraday Dis.
, vol.122
, pp. 223-242
-
-
Tresadern, G.1
Nunez, S.2
Faulder, P.F.3
Wang, H.4
Hillier, I.H.5
Burton, N.A.6
-
88
-
-
1542377623
-
Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: Potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values
-
doi:10.1080/0026897031 000121271
-
Tresadern, G., Wang, H., Faulder, P. F., Burton, N. A. & Hillier, I. H. 2003b Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values. Mol. Phys. 101, 2775-2784. (doi:10.1080/0026897031 000121271)
-
(2003)
Mol. Phys.
, vol.101
, pp. 2775-2784
-
-
Tresadern, G.1
Wang, H.2
Faulder, P.F.3
Burton, N.A.4
Hillier, I.H.5
-
89
-
-
0002000203
-
Generalized transition state theory
-
ed. M. Baer, Boca Raton, FL: CRC Press
-
Truhlar, D. G., Isaacson, A. D. & Garret, B. C. 1985 Generalized transition state theory. In Theory of chemical reaction dynamics (ed. M. Baer), pp. 65-136. Boca Raton, FL: CRC Press.
-
(1985)
Theory of Chemical Reaction Dynamics
, pp. 65-136
-
-
Truhlar, D.G.1
Isaacson, A.D.2
Garret, B.C.3
-
90
-
-
0036282937
-
The incorporation of quantum effects in enzyme kinetics modeling
-
doi:10.1021/ar0100226
-
Truhlar, D. G., Gao, J., Alhambra, C., Garcia-Viloca, M., Corchado, J., Sánchez, M. L. & Villà, J. 2001 The incorporation of quantum effects in enzyme kinetics modeling. Acc. Chem. Res. 35, 341-349. (doi:10.1021/ar0100226)
-
(2001)
Acc. Chem. Res.
, vol.35
, pp. 341-349
-
-
Truhlar, D.G.1
Gao, J.2
Alhambra, C.3
Garcia-Viloca, M.4
Corchado, J.5
Sánchez, M.L.6
Villà, J.7
-
91
-
-
0035940264
-
Energetics and dynamics of enzymatic reactions
-
doi:10.1021/jp011048h
-
Villa, J. & Warshel, A. 2001 Energetics and dynamics of enzymatic reactions. J. Phys. Chem. B 105, 7887-7907. (doi:10.1021/jp011048h)
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 7887-7907
-
-
Villa, J.1
Warshel, A.2
-
93
-
-
0032538627
-
Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites
-
doi:10.1074/jbc.273.42.27035
-
Warshel, A. 1998 Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites. J. Biol. Chem. 273, 27 035-27 038. (doi:10.1074/jbc.273.42.27035)
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 27035-27038
-
-
Warshel, A.1
-
94
-
-
0017100947
-
Theoretical studies of enzymatic reactions: Dielectric electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
doi:10.1016/0022-2836(76)90311-9
-
Warshel, A. & Levitt, M. 1976 Theoretical studies of enzymatic reactions: dielectric electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J. Mol. Biol. 103, 227-249. (doi:10.1016/0022-2836(76)90311-9)
-
(1976)
J. Mol. Biol.
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
95
-
-
0344924796
-
Comment on "effect of active site mutation Phe93→Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: A molecular dynamics study"
-
doi:10.1021/jp034932b
-
Warshel, A. & Villa-Freixa, J. 2003 Comment on "effect of active site mutation Phe93→Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: a molecular dynamics study". J. Phys. Chem. B 107, 12 370-12 371. (doi:10.1021/jp034932b)
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 12370-12371
-
-
Warshel, A.1
Villa-Freixa, J.2
-
96
-
-
0001074253
-
Über das übershrieten von Potentialschwellen bei Chemischen Reaktionen
-
Wigner, E. P. 1932 Über das übershrieten von Potentialschwellen bei Chemischen Reaktionen. Z. Phys. Chem. Abt. B 19, 203-216.
-
(1932)
Z. Phys. Chem. Abt. B
, vol.19
, pp. 203-216
-
-
Wigner, E.P.1
-
97
-
-
0038016725
-
Influence of structural fluctuation on enzyme reaction energy barriers in combined quantum mechanical/molecular mechanical studies
-
doi:10.1021/jp022525e
-
Zhang, Y. K., Kua, J. & McCammon, J. A. 2003 Influence of structural fluctuation on enzyme reaction energy barriers in combined quantum mechanical/molecular mechanical studies. J. Phys. Chem. B 107, 4459-4463. (doi:10.1021/jp022525e)
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 4459-4463
-
-
Zhang, Y.K.1
Kua, J.2
McCammon, J.A.3
|