-
1
-
-
0041821836
-
A perspective on enzyme catalysis
-
Benkovic, S. J., and S. Hammes-Schiffer. 2003. A perspective on enzyme catalysis. Science. 301:1196-1202.
-
(2003)
Science
, vol.301
, pp. 1196-1202
-
-
Benkovic, S.J.1
Hammes-Schiffer, S.2
-
2
-
-
0346726109
-
How enzymes work: Analysis by modern rate theory and computer simulations
-
Garcia-Viloca, M., J. Gao, ..., D. G. Truhlar. 2004. How enzymes work: analysis by modern rate theory and computer simulations. Science. 303:186-195.
-
(2004)
Science
, vol.303
, pp. 186-195
-
-
Garcia-Viloca, M.1
Gao, J.2
Truhlar, D.G.3
-
4
-
-
33748601471
-
Tunneling and dynamics in enzymatic hydride transfer
-
Nagel, Z. D., and J. P. Klinman. 2006. Tunneling and dynamics in enzymatic hydride transfer. Chem. Rev. 106:3095-3118.
-
(2006)
Chem. Rev
, vol.106
, pp. 3095-3118
-
-
Nagel, Z.D.1
Klinman, J.P.2
-
5
-
-
33748614305
-
Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis
-
Antoniou, D., J. Basner, ..., S. D. Schwartz. 2006. Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis. Chem. Rev. 106:3170-3187.
-
(2006)
Chem. Rev
, vol.106
, pp. 3170-3187
-
-
Antoniou, D.1
Basner, J.2
Schwartz, S.D.3
-
6
-
-
0022004980
-
Electron transfers in chemistry and biology
-
Marcus, R. A., and N. Sutin. 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
-
7
-
-
39449086415
-
Atomistic insight into the origin of the temperature-dependence of kinetic isotope effects and H-tunneling in enzyme systems is revealed through combined experimental studies and biomolecular simulation
-
Hay, S., C. Pudney, ..., N. S. Scrutton. 2008. Atomistic insight into the origin of the temperature-dependence of kinetic isotope effects and H-tunneling in enzyme systems is revealed through combined experimental studies and biomolecular simulation. Biochem. Soc. Trans. 36:16-21.
-
(2008)
Biochem. Soc. Trans
, vol.36
, pp. 16-21
-
-
Hay, S.1
Pudney, C.2
Scrutton, N.S.3
-
8
-
-
0036282937
-
The incorporation of quantum effects in enzyme kinetics modeling
-
Truhlar, D. G., J. L. Gao, ..., J. Villà. 2002. The incorporation of quantum effects in enzyme kinetics modeling. Acc. Chem. Res. 35:341-349.
-
(2002)
Acc. Chem. Res
, vol.35
, pp. 341-349
-
-
Truhlar, D.G.1
Gao, J.L.2
Villà, J.3
-
9
-
-
33644990365
-
Hydrogen tunneling and protein motion in enzyme reactions
-
Hammes-Schiffer, S. 2006. Hydrogen tunneling and protein motion in enzyme reactions. Acc. Chem. Res. 39:93-100.
-
(2006)
Acc. Chem. Res
, vol.39
, pp. 93-100
-
-
Hammes-Schiffer, S.1
-
10
-
-
33748633480
-
Electrostatic basis for enzyme catalysis
-
Warshel, A., P. K. Sharma, ..., M. H. Olsson. 2006. Electrostatic basis for enzyme catalysis. Chem. Rev. 106:3210-3235.
-
(2006)
Chem. Rev
, vol.106
, pp. 3210-3235
-
-
Warshel, A.1
Sharma, P.K.2
Olsson, M.H.3
-
11
-
-
0033519723
-
Enzyme dynamics and hydrogen tunneling in a thermophilic alcohol dehydrogenase
-
Kohen, A., R. Cannio, ..., J. P. Klinman. 1999. Enzyme dynamics and hydrogen tunneling in a thermophilic alcohol dehydrogenase. Nature. 399:496-499.
-
(1999)
Nature
, vol.399
, pp. 496-499
-
-
Kohen, A.1
Cannio, R.2
Klinman, J.P.3
-
12
-
-
0242267579
-
Evidence for environmentally coupled hydrogen tunneling during dihydrofolate reductase catalysis
-
Maglia, G., and R. K. Allemann. 2003. Evidence for environmentally coupled hydrogen tunneling during dihydrofolate reductase catalysis. J. Am. Chem. Soc. 125:13372-13373.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 13372-13373
-
-
Maglia, G.1
Allemann, R.K.2
-
13
-
-
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
-
Basran, J., R. J. Harris, ..., N. S. Scrutton. 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. 278:43973-43982.
-
(2003)
J. Biol. Chem
, vol.278
, pp. 43973-43982
-
-
Basran, J.1
Harris, R.J.2
Scrutton, N.S.3
-
14
-
-
58149383873
-
Driving force analysis of proton tunneling across a reactivity series for an enzyme-substrate complex
-
Hothi, P., S. Hay, ..., N. S. Scrutton. 2008. Driving force analysis of proton tunneling across a reactivity series for an enzyme-substrate complex. ChemBioChem. 9:2839-2845.
-
(2008)
ChemBioChem
, vol.9
, pp. 2839-2845
-
-
Hothi, P.1
Hay, S.2
Scrutton, N.S.3
-
15
-
-
34547456661
-
Origin of the temperature dependence of isotope effects in enzymatic reactions: The case of dihydrofolate reductase
-
Liu, H., and A. Warshel. 2007. Origin of the temperature dependence of isotope effects in enzymatic reactions: the case of dihydrofolate reductase. J. Phys. Chem. B. 111:7852-7861.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 7852-7861
-
-
Liu, H.1
Warshel, A.2
-
16
-
-
2342448523
-
Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: A model for enzymatic catalysis
-
Mincer, J. S., and S. D. Schwartz. 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.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 7755-7760
-
-
Mincer, J.S.1
Schwartz, S.D.2
-
17
-
-
0037104752
-
Promoting modes and demoting modes in enzyme-catalyzed proton transfer reactions: A study of models and realistic systems
-
Cui, Q. A., and M. Karplus. 2002. Promoting modes and demoting modes in enzyme-catalyzed proton transfer reactions: a study of models and realistic systems. J. Phys. Chem. B. 106:7927-7947.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 7927-7947
-
-
Cui, Q.A.1
Karplus, M.2
-
18
-
-
0037123216
-
Temperature-dependent isotope effects in soybean lipoxygenase-1: Correlating hydrogen tunneling with protein dynamics
-
Knapp, M. J., K. Rickert, and J. P. Klinman. 2002. Temperature-dependent isotope effects in soybean lipoxygenase-1: correlating hydrogen tunneling with protein dynamics. J. Am. Chem. Soc. 124:3865-3874.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 3865-3874
-
-
Knapp, M.J.1
Rickert, K.2
Klinman, J.P.3
-
19
-
-
34047264783
-
Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: Consistency of simulation and theory with experiment
-
Johannissen, L. O., S. Hay, ..., M. J. Sutcliffe. 2007. Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: consistency of simulation and theory with experiment. J. Phys. Chem. B. 111:2631-2638.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 2631-2638
-
-
Johannissen, L.O.1
Hay, S.2
Sutcliffe, M.J.3
-
20
-
-
51849095467
-
Incorporation of hydrostatic pressure into models of hydrogen tunneling highlights a role for pressure-modulated promoting vibrations
-
Hay, S., and N. S. Scrutton. 2008. Incorporation of hydrostatic pressure into models of hydrogen tunneling highlights a role for pressure-modulated promoting vibrations. Biochemistry. 47:9880-9887.
-
(2008)
Biochemistry
, vol.47
, pp. 9880-9887
-
-
Hay, S.1
Scrutton, N.S.2
-
22
-
-
0030817281
-
Large kinetic isotope effects in enzymatic proton transfer and the role of substrate oscillations
-
Antoniou, D., and S. D. Schwartz. 1997. Large kinetic isotope effects in enzymatic proton transfer and the role of substrate oscillations. Proc. Natl. Acad. Sci. USA. 94:12360-12365.
-
(1997)
Proc. Natl. Acad. Sci. USA
, vol.94
, pp. 12360-12365
-
-
Antoniou, D.1
Schwartz, S.D.2
-
23
-
-
0033305793
-
Proton and hydrogen atom tunneling in hydrolytic and redox enzyme catalysis
-
Kuznetsov, A. M., and J. Ulstrup. 1999. Proton and hydrogen atom tunneling in hydrolytic and redox enzyme catalysis. Can. J. Chem. 77:1085-1096.
-
(1999)
Can. J. Chem
, vol.77
, pp. 1085-1096
-
-
Kuznetsov, A.M.1
Ulstrup, J.2
-
24
-
-
33751123245
-
Curve crossing formulation for proton transfer reactions in solution
-
Borgis, D., and J. T. Hynes. 1996. Curve crossing formulation for proton transfer reactions in solution. J. Phys. Chem. 100:1118-1128.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 1118-1128
-
-
Borgis, D.1
Hynes, J.T.2
-
25
-
-
55949096608
-
Atomic detail of chemical transformation at the transition state of an enzymatic reaction
-
Saen-Oon, S., S. Quaytman-Machleder, ..., S. D. Schwartz. 2008. Atomic detail of chemical transformation at the transition state of an enzymatic reaction. Proc. Natl. Acad. Sci. USA. 105:16543-16548.
-
(2008)
Proc. Natl. Acad. Sci. USA
, vol.105
, pp. 16543-16548
-
-
Saen-Oon, S.1
Quaytman-Machleder, S.2
Schwartz, S.D.3
-
26
-
-
0035249366
-
A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases
-
Caratzoulas, S., and S. D. Schwartz. 2001. A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases. J. Chem. Phys. 114:2910-2918.
-
(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
-
Caratzoulas, S., J. S. Mincer, and S. D. Schwartz. 2002. Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase. J. Am. Chem. Soc. 124:3270-3276.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 3270-3276
-
-
Caratzoulas, S.1
Mincer, J.S.2
Schwartz, S.D.3
-
28
-
-
33646935697
-
Dynamical contributions to enzyme catalysis: Critical tests of a popular hypothesis
-
Olsson, M. H., W. W. Parson, and A. Warshel. 2006. Dynamical contributions to enzyme catalysis: critical tests of a popular hypothesis. Chem. Rev. 106:1737-1756.
-
(2006)
Chem. Rev
, vol.106
, pp. 1737-1756
-
-
Olsson, M.H.1
Parson, W.W.2
Warshel, A.3
-
29
-
-
60149108648
-
Barrier compression enhances an enzymatic H-transfer reaction
-
Hay, S., C. Pudney, ..., N. S. Scrutton. 2009. Barrier compression enhances an enzymatic H-transfer reaction. Angew. Chem. Int. Ed. 48:1452-1454.
-
(2009)
Angew. Chem. Int. Ed
, vol.48
, pp. 1452-1454
-
-
Hay, S.1
Pudney, C.2
Scrutton, N.S.3
-
30
-
-
33846307373
-
Promoting motions in enzyme catalysis probed by pressure studies of kinetic isotope effects
-
Hay, S., M. J. Sutcliffe, and N. S. Scrutton. 2007. Promoting motions in enzyme catalysis probed by pressure studies of kinetic isotope effects. Proc. Natl. Acad. Sci. USA. 104:507-512.
-
(2007)
Proc. Natl. Acad. Sci. USA
, vol.104
, pp. 507-512
-
-
Hay, S.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
31
-
-
44449093622
-
Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase
-
Pang, J., S. Hay, ..., M. J. Sutcliffe. 2008. Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase. J. Am. Chem. Soc. 130:7092-7097.
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 7092-7097
-
-
Pang, J.1
Hay, S.2
Sutcliffe, M.J.3
-
32
-
-
11744297921
-
Semiclassical methods in chemical physics
-
Miller, W. H. 1986. Semiclassical methods in chemical physics. Science. 233:171-177.
-
(1986)
Science
, vol.233
, pp. 171-177
-
-
Miller, W.H.1
-
33
-
-
0035794224
-
Importance of barrier shape in enzyme-catalyzed reactions. Vibrationally assisted hydrogen tunneling in tryptophan tryptophylquinone-dependent amine dehydrogenases
-
Basran, J., S. Patel, ..., N. S. Scrutton. 2001. Importance of barrier shape in enzyme-catalyzed reactions. Vibrationally assisted hydrogen tunneling in tryptophan tryptophylquinone-dependent amine dehydrogenases. J. Biol. Chem. 276:6234-6242.
-
(2001)
J. Biol. Chem
, vol.276
, pp. 6234-6242
-
-
Basran, J.1
Patel, S.2
Scrutton, N.S.3
-
34
-
-
33748613208
-
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
-
Pu, J. Z., J. L. Gao, and D. G. Truhlar. 2006. Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. Chem. Rev. 106:3140-3169.
-
(2006)
Chem. Rev
, vol.106
, pp. 3140-3169
-
-
Pu, J.Z.1
Gao, J.L.2
Truhlar, D.G.3
-
35
-
-
58749097088
-
The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer
-
Johannissen, L. O., N. S. Scrutton, and M. J. Sutcliffe. 2008. The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer. J.R. Soc. Interface. 5 (Suppl 3):S225-S232.
-
(2008)
J.R. Soc. Interface
, vol.5
, Issue.SUPPL. 3
-
-
Johannissen, L.O.1
Scrutton, N.S.2
Sutcliffe, M.J.3
-
36
-
-
0028232615
-
Aromatic amine dehydrogenase, a second tryptophan tryptophylquinone enzyme
-
Govindaraj, S., E. Eisenstein, ..., S. L. Edwards. 1994. Aromatic amine dehydrogenase, a second tryptophan tryptophylquinone enzyme. J. Bacteriol. 176:2922-2929.
-
(1994)
J. Bacteriol
, vol.176
, pp. 2922-2929
-
-
Govindaraj, S.1
Eisenstein, E.2
Edwards, S.L.3
-
37
-
-
33748357971
-
Hydrogen tunneling in enzyme-catalyzed H-transfer reactions: Flavoprotein and quinoprotein systems
-
Sutcliffe, M. J., L. Masgrau, ..., N. S. Scrutton. 2006. Hydrogen tunneling in enzyme-catalyzed H-transfer reactions: flavoprotein and quinoprotein systems. Philos. Trans. Roy. Soc. Lond. B Biol. Sci. 361:1375-1386.
-
(2006)
Philos. Trans. Roy. Soc. Lond. B Biol. Sci
, vol.361
, pp. 1375-1386
-
-
Sutcliffe, M.J.1
Masgrau, L.2
Scrutton, N.S.3
-
38
-
-
33645801770
-
Atomic description of an enzyme reaction dominated by proton tunneling
-
Masgrau, L., A. Roujeinikova, ..., D. Leys. 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
Leys, D.3
-
39
-
-
34047242540
-
Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: Oxidation of tryptamine by aromatic amine dehydrogenase
-
Masgrau, L., K. E. Ranaghan, ..., M. J. Sutcliffe. 2007. Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase. J. Phys. Chem. B. 111:3032-3047.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 3032-3047
-
-
Masgrau, L.1
Ranaghan, K.E.2
Sutcliffe, M.J.3
-
40
-
-
62549101376
-
The role of reaction energy and hydrogen bonding in the reaction path of enzymatic proton transfers
-
Barroso, M., L. G. Arnaut, and S. J. Formosinho. 2009. The role of reaction energy and hydrogen bonding in the reaction path of enzymatic proton transfers. J. Phys. Org. Chem. 22:254-263.
-
(2009)
J. Phys. Org. Chem
, vol.22
, pp. 254-263
-
-
Barroso, M.1
Arnaut, L.G.2
Formosinho, S.J.3
-
42
-
-
85031333426
-
-
Dybala-Defratyka, A., P. Paneth, and D. G. Truhlar. 2009. Quantum catalysis in enzymes. In Quantum Tunneling in Enzyme-Catalyzed Reactions. R. K. Allemann and N. S. Scrutton, editors. The Royal Society of Chemistry, Cambridge, UK. 36-78.
-
Dybala-Defratyka, A., P. Paneth, and D. G. Truhlar. 2009. Quantum catalysis in enzymes. In Quantum Tunneling in Enzyme-Catalyzed Reactions. R. K. Allemann and N. S. Scrutton, editors. The Royal Society of Chemistry, Cambridge, UK. 36-78.
-
-
-
-
43
-
-
85031332752
-
-
Frisch, M. J., G. W. Trucks, ..., J. A. Pople. 2003. Gaussian 03. Gaussian, Wallingford, CT.
-
Frisch, M. J., G. W. Trucks, ..., J. A. Pople. 2003. Gaussian 03. Gaussian, Wallingford, CT.
-
-
-
-
44
-
-
0000809846
-
Reaction-coordinate tunneling in hydride-transfer reactions
-
Huskey, W. P., and R. L. Schowen. 1983. Reaction-coordinate tunneling in hydride-transfer reactions. J. Am. Chem. Soc. 105:5704-5706.
-
(1983)
J. Am. Chem. Soc
, vol.105
, pp. 5704-5706
-
-
Huskey, W.P.1
Schowen, R.L.2
-
45
-
-
58149231349
-
-
Kikuta, Y., T. Ishimoto, and U. Nagashima. 2008. Geometrical and kinetic isotope effects on R-H(D)R-... type intramolecular hydrogen bonds (R = CH2, NH, and O) using a multi-component molecular orbital method. Bull. Chem. Soc. Jpn. 81:820-825.
-
Kikuta, Y., T. Ishimoto, and U. Nagashima. 2008. Geometrical and kinetic isotope effects on R-H(D)R-... type intramolecular hydrogen bonds (R = CH2, NH, and O) using a multi-component molecular orbital method. Bull. Chem. Soc. Jpn. 81:820-825.
-
-
-
-
46
-
-
33746035683
-
Effect on kinetics by deuterium in the 1,5-hydrogen shift of a cisoid-locked 1,3(Z)-pentadiene, 2-methyl-10- methylenebicyclo[4.4.0]dec-1-ene: Evidence for tunneling?
-
Doering, W. E., and X. Zhao. 2006. Effect on kinetics by deuterium in the 1,5-hydrogen shift of a cisoid-locked 1,3(Z)-pentadiene, 2-methyl-10- methylenebicyclo[4.4.0]dec-1-ene: evidence for tunneling? J. Am. Chem. Soc. 128:9080-9085.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 9080-9085
-
-
Doering, W.E.1
Zhao, X.2
-
48
-
-
4243810035
-
Simulation of enzyme-reactions using valence-bond force-fields and other hybrid quantum-classical approaches
-
Aqvist, J., and A. Warshel. 1993. Simulation of enzyme-reactions using valence-bond force-fields and other hybrid quantum-classical approaches. Chem. Rev. 93:2523-2544.
-
(1993)
Chem. Rev
, vol.93
, pp. 2523-2544
-
-
Aqvist, J.1
Warshel, A.2
-
49
-
-
1542317813
-
Simulations of the large kinetic isotope effect andthe temperature dependence of the hydrogen atom transfer in lipoxygenase
-
Olsson, M. H., P. E. Siegbahn, and A. Warshel. 2004. Simulations of the large kinetic isotope effect andthe temperature dependence of the hydrogen atom transfer in lipoxygenase. J. Am. Chem. Soc. 126:2820-2828.
-
(2004)
J. Am. Chem. Soc
, vol.126
, pp. 2820-2828
-
-
Olsson, M.H.1
Siegbahn, P.E.2
Warshel, A.3
-
50
-
-
39549094013
-
Enzyme structure and dynamics affect hydrogen tunneling: The impact of a remote side chain (I553) in soybean lipoxygenase-1
-
Meyer, M. P., D. R. Tomchick, and J. P. Klinman. 2008. Enzyme structure and dynamics affect hydrogen tunneling: the impact of a remote side chain (I553) in soybean lipoxygenase-1. Proc. Natl. Acad. Sci. USA. 105:1146-1151.
-
(2008)
Proc. Natl. Acad. Sci. USA
, vol.105
, pp. 1146-1151
-
-
Meyer, M.P.1
Tomchick, D.R.2
Klinman, J.P.3
-
51
-
-
28644449439
-
Modeling temperature dependent kinetic isotope effects for hydrogen transfer in a series of soybean lipoxygenase mutants: The effect of anharmonicity upon transfer distance
-
Meyer, M. P., and J. P. Klinman. 2005. Modeling temperature dependent kinetic isotope effects for hydrogen transfer in a series of soybean lipoxygenase mutants: the effect of anharmonicity upon transfer distance. Chem. Phys. 319:283-296.
-
(2005)
Chem. Phys
, vol.319
, pp. 283-296
-
-
Meyer, M.P.1
Klinman, J.P.2
|