-
1
-
-
33947465376
-
-
Swain, C. G., Stivers, E. C., Reuwer, J. F., and Schaad, L. J., J. Am. Chem. Soc., 80, 5885-5893, 1958.
-
(1958)
J. Am. Chem. Soc.
, vol.80
, pp. 5885-5893
-
-
Swain, C.G.1
Stivers, E.C.2
Reuwer, J.F.3
Schaad, L.J.4
-
2
-
-
0024573393
-
Hydrogen tunneling in enzyme reactions
-
Cha, Y., Murray, C. J., and Klinman, J. P., Hydrogen tunneling in enzyme reactions, Science, 243, 1325-1330, 1989.
-
(1989)
Science
, vol.243
, pp. 1325-1330
-
-
Cha, Y.1
Murray, C.J.2
Klinman, J.P.3
-
3
-
-
0024379962
-
Evidence that protium and deuterium undergo significant tunneling in the reaction catalyzed by bovine serum amine oxidase
-
Grant, K. L. and Klinman, J. P., Evidence that protium and deuterium undergo significant tunneling in the reaction catalyzed by bovine serum amine oxidase, Biochemistry, 28, 6597-6605, 1989.
-
(1989)
Biochemistry
, vol.28
, pp. 6597-6605
-
-
Grant, K.L.1
Klinman, J.P.2
-
4
-
-
0027196492
-
Unmasking of hydrogen tunneling in the horse liver alcohol dehydrogenase reaction by site directed mutagenesis
-
Bahnson, B. J., Park, D. H., Kim, K., Plapp, B. V., and Klinman, J. P., Unmasking of hydrogen tunneling in the horse liver alcohol dehydrogenase reaction by site directed mutagenesis, Biochemistry, 32, 5503-5507, 1993.
-
(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
-
5
-
-
0028601412
-
Hydrogen tunneling in the flavoenzyme monoamine oxidase B
-
Jonsson, T., Edmondson, D. E., and Klinman, J. P., Hydrogen tunneling in the flavoenzyme monoamine oxidase B, Biochemistry, 33, 14871-14878, 1994.
-
(1994)
Biochemistry
, vol.33
, pp. 14871-14878
-
-
Jonsson, T.1
Edmondson, D.E.2
Klinman, J.P.3
-
6
-
-
0004268527
-
The application of tunnel corrections in chemical kinetics
-
Chapman and Hall, London
-
Bell, R. P., The application of tunnel corrections in chemical kinetics, The Tunnel Effect in Chemistry, Chapman and Hall, London, pp. 51-140, 1980.
-
(1980)
The Tunnel Effect in Chemistry
, pp. 51-140
-
-
Bell, R.P.1
-
7
-
-
0001159752
-
The experimental manifestations of corner-cutting tunneling
-
Kim, Y. H. and Kreevoy, M. M., The experimental manifestations of corner-cutting tunneling, J. Am. Chem. Soc., 114, 7116-7123, 1992.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7116-7123
-
-
Kim, Y.H.1
Kreevoy, M.M.2
-
8
-
-
0033537697
-
Enzymatic H transfer requires vibration-driven extreme tunneling
-
Basran, J., Sutcliffe, M. J., and Scrutton, N. S., Enzymatic H transfer requires vibration-driven extreme tunneling, Biochemistry, 38, 3218-3222, 1999.
-
(1999)
Biochemistry
, vol.38
, pp. 3218-3222
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
9
-
-
0035816680
-
Deuterium isotope effects during C-H bond cleavage by trimethylamine dehydrogenase: Implications for mechanism and vibrationally assisted H tunneling in wild-type and mutant enzymes
-
Basran, J., Sutcliffe, M. J., and Scrutton, N. S., Deuterium isotope effects during C-H bond cleavage by trimethylamine dehydrogenase: implications for mechanism and vibrationally assisted H tunneling in wild-type and mutant enzymes, J. Biol. Chem., 276, 24581-24587, 2001.
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 24581-24587
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
10
-
-
0035794224
-
Importance of barrier shape in enzymecatalyzed reactions-vibrationally assisted hydrogen tunneling in TTQ dependent amine dehydrogenases
-
Basran, J., Patel, S., Sutcliffe, M. J., and Scrutton, N. S., Importance of barrier shape in enzymecatalyzed reactions-vibrationally assisted hydrogen tunneling in TTQ dependent amine dehydrogenases, J. Biol. Chem., 276, 6234-6242, 2001.
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 6234-6242
-
-
Basran, J.1
Patel, S.2
Sutcliffe, M.J.3
Scrutton, N.S.4
-
11
-
-
0034673186
-
Kinetic studies of the mechanism of C -H bond breakage by the heterotetrameric sarcosine oxidase of Arthrobacter sp 1-IN
-
Harris, R. J., Meskys, R., Sutcliffe, M. J., and Scrutton, N. S., Kinetic studies of the mechanism of C -H bond breakage by the heterotetrameric sarcosine oxidase of Arthrobacter sp 1-IN, Biochemistry, 39, 1189-1198, 2000.
-
(2000)
Biochemistry
, vol.39
, pp. 1189-1198
-
-
Harris, R.J.1
Meskys, R.2
Sutcliffe, M.J.3
Scrutton, N.S.4
-
12
-
-
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., Harris, R. J., Sutcliffe, M. J., and Scrutton, N. S., 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.
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 43973-43982
-
-
Basran, J.1
Harris, R.J.2
Sutcliffe, M.J.3
Scrutton, N.S.4
-
13
-
-
0033519723
-
Enzyme dynamics and hydrogen tunneling in a thermophilic alcohol dehydrogenase
-
Kohen, A., Cannio, R., Bartolucci, S., and Klinman, J. P., Enzyme dynamics and hydrogen tunneling in a thermophilic alcohol dehydrogenase, Nature, 399, 496-499, 1999.
-
(1999)
Nature
, vol.399
, pp. 496-499
-
-
Kohen, A.1
Cannio, R.2
Bartolucci, S.3
Klinman, J.P.4
-
14
-
-
0037123216
-
Temperature-dependent isotope effects in soybean lipoxygenase-1: Correlating hydrogen tunneling with protein dynamics
-
Knapp, M. J., Rickert, K., and Klinman, J. P., Temperature-dependent isotope effects in soybean lipoxygenase-1: correlating hydrogen tunneling with protein dynamics, J. Am. Chem. Soc., 124, 3865-3874, 2002.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3865-3874
-
-
Knapp, M.J.1
Rickert, K.2
Klinman, J.P.3
-
15
-
-
0033305793
-
Proton and hydrogen atom tunneling in hydrolytic and redox enzyme catalysis
-
Kuznetsov, A. M. and Ulstrup, J., Proton and hydrogen atom tunneling in hydrolytic and redox enzyme catalysis, Can. J. Chem., 77, 1085-1096, 1999.
-
(1999)
Can. J. Chem.
, vol.77
, pp. 1085-1096
-
-
Kuznetsov, A.M.1
Ulstrup, J.2
-
16
-
-
0036301901
-
Environmentally coupled hydrogen tunneling. Linking catalysis to dynamics
-
Knapp, M. J. and Klinman, J. P., Environmentally coupled hydrogen tunneling. Linking catalysis to dynamics, Eur. J. Biochem., 269, 3113-3121, 2002.
-
(2002)
Eur. J. Biochem.
, vol.269
, pp. 3113-3121
-
-
Knapp, M.J.1
Klinman, J.P.2
-
17
-
-
0037163054
-
Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme
-
Barna, T., Messiha, H. L., Petosa, C., Bruce, N. C., Scrutton, N. S., and Moody, P. C., Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme, J. Biol. Chem., 277, 30976-30983, 2002.
-
(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
-
18
-
-
0035816226
-
Crystal structure of pentaerythritol tetranitrate reductase: “flipped” binding geometries for steroid substrates in different redox states of the enzyme
-
Barna, T. M., Khan, H., Bruce, N. C., Barsukov, I., Scrutton, N. S., and Moody, P. C., 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, 2001.
-
(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
-
19
-
-
0034604263
-
Structural and biochemical characterization of recombinant wild-type and a C30A mutant of trimethylamine dehydrogenase from Methylophilus methylotrophus (sp W3A1)
-
Trickey, P., Basran, J., Lian, L.-Y., Chen, Z.-W., Barton, J. D., Sutcliffe, M. J., Scrutton, N. S., and Mathews, F. S., Structural and biochemical characterization of recombinant wild-type and a C30A mutant of trimethylamine dehydrogenase from Methylophilus methylotrophus (sp W3A1), Biochemistry, 39, 7678-7688, 2000.
-
(2000)
Biochemistry
, vol.39
, pp. 7678-7688
-
-
Trickey, P.1
Basran, J.2
Lian, L.-Y.3
Chen, Z.-W.4
Barton, J.D.5
Sutcliffe, M.J.6
Scrutton, N.S.7
Mathews, F.S.8
-
20
-
-
0032512707
-
Refined crystal structure of methylamine dehydrogenase from paracoccus denitrificans at 1.75 angstrom resolution
-
Chen, L. Y., Doi, N., Durley, R. C. E., Chistoserdov, A. Y., Lidstrom, M. E., Davidson, V. L., and Mathews, F. S., Refined crystal structure of methylamine dehydrogenase from paracoccus denitrificans at 1.75 angstrom resolution, J. Mol. Biol., 276, 131-149, 1998.
-
(1998)
J. Mol. Biol.
, vol.276
, pp. 131-149
-
-
Chen, L.Y.1
Doi, N.2
Durley, R.C.E.3
Chistoserdov, A.Y.4
Lidstrom, M.E.5
Davidson, V.L.6
Mathews, F.S.7
-
21
-
-
0035812383
-
QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase
-
Faulder, P. F., Tresadern, G., Chohan, K. K., Scrutton, N. S., Sutcliffe, M. J., Hillier, I. H., and Burton, N. A., QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase, J. Am. Chem. Soc., 123, 8604-8605, 2001.
-
(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
-
22
-
-
0000115857
-
Quantum mechanical tunneling in methylamine dehydrogenase
-
Alhambra, C., Sanchez, M. L., Corchado, J., Gao, J. L., and Truhlar, D. G., Quantum mechanical tunneling in methylamine dehydrogenase, Chem. Phys. Lett., 347, 512-518, 2001.
-
(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
-
23
-
-
3142762722
-
Erratum to: “quantum mechanical tunneling in methylamine dehydrogenase”
-
Alhambra, C., Sanchez, M. L., Corchado, J., Gao, J., and Truhlar, D. G., Erratum to: “quantum mechanical tunneling in methylamine dehydrogenase”, Chem. Phys. Lett., 355, 388-394, 2002.
-
(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
-
24
-
-
0037035975
-
Calculations of hydrogen tunneling and enzyme catalysis: A comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase
-
Tresadern, G., McNamara, J. P., Mohr, M., Wang, H., Burton, N. A., and Hillier, I. H., Calculations of hydrogen tunneling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase, Chem. Phys. Lett., 358, 489-494, 2002.
-
(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
-
25
-
-
1542377623
-
Extreme tunneling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: Potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values
-
Tresadern, G., Wang, H., Faulder, P. F., Burton, N. A., and Hillier, I. H., Extreme tunneling 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, 2003.
-
(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
-
26
-
-
0347866726
-
Activated chemistry in the presence of a strongly symmetrically coupled vibration
-
Antoniou, D. and Schwartz, S. D., Activated chemistry in the presence of a strongly symmetrically coupled vibration, J. Chem. Phys., 108, 3620-3625, 1998.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 3620-3625
-
-
Antoniou, D.1
Schwartz, S.D.2
-
27
-
-
0022004980
-
Electron transfers in chemistry and biology
-
Marcus, R. A. and Sutin, N., Electron transfers in chemistry and biology, Biochim. Biophys. Acta, 811, 265-322, 1985.
-
(1985)
Biochim. Biophys. Acta
, vol.811
, pp. 265-322
-
-
Marcus, R.A.1
Sutin, N.2
-
28
-
-
0344924796
-
Comment on “effect of active site mutation Phe93-. Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: A molecular dynamics study”
-
Warshel, A. and Villa-Freixa, J., 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, 12370-12371, 2003.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 12370-12371
-
-
Warshel, A.1
Villa-Freixa, J.2
-
29
-
-
0035940264
-
Energetics and dynamics of enzymatic reactions
-
Villa, J. and Warshel, A., Energetics and dynamics of enzymatic reactions, J. Phys. Chem. B, 105, 7887-7907, 2001.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 7887-7907
-
-
Villa, J.1
Warshel, A.2
-
30
-
-
0026707687
-
Vibrationally enhanced tunneling as a mechanism for enzymatic hydrogen transfer
-
Bruno, W. J. and Bialek, W., Vibrationally enhanced tunneling as a mechanism for enzymatic hydrogen transfer, Biophys. J., 63, 689-699, 1992.
-
(1992)
Biophys. J.
, vol.63
, pp. 689-699
-
-
Bruno, W.J.1
Bialek, W.2
-
31
-
-
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
-
Cameron, C. E. and Benkovic, S. J., 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, 15792-15800, 1997.
-
(1997)
Biochemistry
, vol.36
, pp. 15792-15800
-
-
Cameron, C.E.1
Benkovic, S.J.2
-
32
-
-
0035249366
-
A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases
-
Caratzoulas, S. and Schwartz, S. D., A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases, J. Chem. Phys., 114, 2910-2918, 2001.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 2910-2918
-
-
Caratzoulas, S.1
Schwartz, S.D.2
-
33
-
-
0035859446
-
Internal enzyme motions as a source of catalytic activity: Ratepromoting vibrations and hydrogen tunneling
-
Antoniou, D. and Schwartz, S. D., Internal enzyme motions as a source of catalytic activity: ratepromoting vibrations and hydrogen tunneling, J. Phys. Chem. B, 105, 5553-5558, 2001.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 5553-5558
-
-
Antoniou, D.1
Schwartz, S.D.2
-
34
-
-
0036305753
-
Barrier passage and protein dynamics in enzymatically catalyzed reactions
-
Antoniou, D., Caratzoulas, S., Kalyanaraman, C., Mincer, J. S., and Schwartz, S. D., Barrier passage and protein dynamics in enzymatically catalyzed reactions, Eur. J. Biochem., 269, 3103-3112, 2002.
-
(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
-
35
-
-
0037012441
-
Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase
-
Caratzoulas, S., Mincer, J. S., and Schwartz, S. D., Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase, J. Am. Chem. Soc., 124, 3270-3276, 2002.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3270-3276
-
-
Caratzoulas, S.1
Mincer, J.S.2
Schwartz, S.D.3
-
36
-
-
0037426823
-
A computational method to identify residues important in creating a protein promoting vibration in enzymes
-
Mincer, J. S. and Schwartz, S. D., A computational method to identify residues important in creating a protein promoting vibration in enzymes, J. Phys. Chem. B, 107, 366-371, 2003.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 366-371
-
-
Mincer, J.S.1
Schwartz, S.D.2
-
37
-
-
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”
-
Schwartz, S. D., 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, 12372, 2003.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 12372
-
-
Schwartz, S.D.1
-
38
-
-
0033954256
-
The protein data bank
-
Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., and Bourne, P. E., The protein data bank, Nucleic Acids Res., 28, 235-242, 2000.
-
(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
-
39
-
-
0043236031
-
The first experimental test of the hypothesis that enzymes have evolved to enhance hydrogen tunneling
-
Doll, K. M., Bender, B. R., and Finke, R. G., The first experimental test of the hypothesis that enzymes have evolved to enhance hydrogen tunneling, J. Am. Chem. Soc., 125, 10877-10884, 2003.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 10877-10884
-
-
Doll, K.M.1
Bender, B.R.2
Finke, R.G.3
-
40
-
-
0042905762
-
A compelling experimental test of the hypothesis that enzymes have evolved to enhance quantum mechanical tunneling in hydrogen transfer reactions: The betaneopentylcobalamin system combined with prior adocobalamin data
-
Doll, K. M. and Finke, R. G., A compelling experimental test of the hypothesis that enzymes have evolved to enhance quantum mechanical tunneling in hydrogen transfer reactions: the betaneopentylcobalamin system combined with prior adocobalamin data, Inorg. Chem., 42, 4849-4856, 2003.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 4849-4856
-
-
Doll, K.M.1
Finke, R.G.2
-
41
-
-
0035707451
-
Dynamics of biochemical and biophysical reactions: Insight from computer simulations
-
Warshel, A. and Parson, W. W., Dynamics of biochemical and biophysical reactions: insight from computer simulations, Q. Rev. Biophys., 34, 563-679, 2001.
-
(2001)
Q. Rev. Biophys.
, vol.34
, pp. 563-679
-
-
Warshel, A.1
Parson, W.W.2
-
42
-
-
1842763785
-
Temperature dependence of kinetic isotope effects for enzymatic carbon-hydrogen bond cleavage
-
Siebrand, W. and Smedarchina, Z., Temperature dependence of kinetic isotope effects for enzymatic carbon-hydrogen bond cleavage, J. Phys. Chem., 108, 4185-4195, 2004.
-
(2004)
J. Phys. Chem.
, vol.108
, pp. 4185-4195
-
-
Siebrand, W.1
Smedarchina, Z.2
-
44
-
-
84986513644
-
A combined quantum-mechanical and molecular mechanical potential for molecular-dynamics simulations
-
Field, M. J., Bash, P. A., and Karplus, M., A combined quantum-mechanical and molecular mechanical potential for molecular-dynamics simulations, J. Comput. Chem., 11, 700-733, 1990.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
45
-
-
0017100947
-
Theoretical studies of enzymatic reactions: Dielectric electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
Warshel, A. and Levitt, M., Theoretical studies of enzymatic reactions: dielectric electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, J. Mol. Biol., 227-249, 1976.
-
(1976)
J. Mol. Biol.
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
46
-
-
0346940853
-
Insights into enzyme catalysis from QM/MM modeling: Transition state stabilization in chorismate mutase
-
Ranaghan, K. E., Ridder, L., Szefczyk, B., Sokalski, W. A., Hermann, J. C., and Mulholland, A. J., Insights into enzyme catalysis from QM/MM modeling: transition state stabilization in chorismate mutase, Mol. Phys., 101, 2695-2714, 2003.
-
(2003)
Mol. Phys.
, vol.101
, pp. 2695-2714
-
-
Ranaghan, K.E.1
Ridder, L.2
Szefczyk, B.3
Sokalski, W.A.4
Hermann, J.C.5
Mulholland, A.J.6
-
47
-
-
0342929614
-
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
-
Torrie, G. M. and Valleau, J. P., Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling, J. Comput. Phys., 23, 187-199, 1977.
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 187-199
-
-
Torrie, G.M.1
Valleau, J.P.2
-
48
-
-
0033168713
-
Hydrogen tunneling in biology
-
Kohen, A. and Klinman, J. P., Hydrogen tunneling in biology, Chem. Biol., 6, R191-R198, 1999.
-
(1999)
Chem. Biol.
, vol.6
, pp. R191-R198
-
-
Kohen, A.1
Klinman, J.P.2
-
49
-
-
36849122972
-
High-temperature equation of state by a perturbation method. I. Nonpolar gases
-
Zwanzig, R. W., High-temperature equation of state by a perturbation method. I. Nonpolar gases, J. Chem. Phys., 1420-1426, 1954.
-
(1954)
J. Chem. Phys.
, pp. 1420-1426
-
-
Zwanzig, R.W.1
-
51
-
-
0036025446
-
Quantum mechanical methods for enzyme kinetics
-
Gao, J. and Truhlar, D. G., Quantum mechanical methods for enzyme kinetics, Annu. Rev. Phys. Chem., 467-505, 2002.
-
(2002)
Annu. Rev. Phys. Chem.
, pp. 467-505
-
-
Gao, J.1
Truhlar, D.G.2
-
52
-
-
0002000203
-
Generalized transition state theory
-
Baer, M., Ed., CRC Press, Boca Raton, FL
-
Truhlar, D. G., Isaacson, A. D., and Garret, B. C., Generalized transition state theory, In Theory of Chemical Reaction Dynamics, Vol. IV, Baer, M., Ed., CRC Press, Boca Raton, FL, pp. 65-136, 1985.
-
(1985)
Theory of Chemical Reaction Dynamics
, vol.4
, pp. 65-136
-
-
Truhlar, D.G.1
Isaacson, A.D.2
Garret, B.C.3
-
53
-
-
0036282937
-
The incorporation of quantum effects in enzyme kinetics modeling
-
Truhlar, D. G., Gao, J., Alhambra, C., Garcia-Viloca, M., Corchado, J., Sánchez, M. L., and Villà, J., The incorporation of quantum effects in enzyme kinetics modeling, Acc. Chem. Res., 35, 341-349, 2001.
-
(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
-
54
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Gill, P. M. W, Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C., and Pople, J. A., GAUSSIAN 94, Gaussian Inc., Pittsburgh, 1995.
-
(1995)
GAUSSIAN 94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
55
-
-
0004023361
-
-
University of California, San Francisco
-
Pearlman, D. A., Case, D. A., Caldwell, J. W., Ross, W. S., Cheatham, T. E., Ferguson, D. M., Seibel, G. L., Singh, U. C., Weiner, P. K., and Kollman, P. A., AMBER, University of California, San Francisco, 1995.
-
(1995)
AMBER
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.S.4
Cheatham, T.E.5
Ferguson, D.M.6
Seibel, G.L.7
Singh, U.C.8
Weiner, P.K.9
Kollman, P.A.10
-
56
-
-
84988129057
-
Optimization of parameters for semiempirical methods I. Method
-
Stewart, J. J. P., Optimization of parameters for semiempirical methods I. Method, J. Comput. Phys., 10, 209-220, 1989.
-
(1989)
J. Comput. Phys.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
57
-
-
84988053595
-
2exchange reaction and gas phase protonation of polyethers
-
2exchange reaction and gas phase protonation of polyethers, J. Comput. Chem., 7, 718-730, 1986.
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 718-730
-
-
Singh, U.C.1
Kollman, P.A.2
-
58
-
-
84986527758
-
A new ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
-
Maseras, F. and Morokuma, K., A new ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states, J. Comput. Chem., 16, 1170-1179, 1995.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1170-1179
-
-
Maseras, F.1
Morokuma, K.2
-
59
-
-
36549103570
-
On evaluating the reaction-path hamiltonian
-
Page, M. and McIver, J. W., On evaluating the reaction-path hamiltonian, J. Chem. Phys., 88, 922-935, 1988.
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 922-935
-
-
Page, M.1
McIver, J.W.2
-
60
-
-
0004000702
-
-
University of Minnesota, Minneapolis
-
Steckler, R., Chuang, Y. Y., Fast, P. L., Coitino, E. L., Corchado, J., Hu, W. P., Liu, Y. P., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Gu, M. Z., Rossi, I., Clayton, S., Melissas, V. S., Steckler, R., Garrett, B. C., Isaacson, A. D., and Truhlar, D. G., POLYRATE, University of Minnesota, Minneapolis, 1997.
-
(1997)
POLYRATE
-
-
Steckler, R.1
Chuang, Y.Y.2
Fast, P.L.3
Coitino, E.L.4
Corchado, J.5
Hu, W.P.6
Liu, Y.P.7
Lynch, G.C.8
Nguyen, K.A.9
Jackels, C.F.10
Gu, M.Z.11
Rossi, I.12
Clayton, S.13
Melissas, V.S.14
Steckler, R.15
Garrett, B.C.16
Isaacson, A.D.17
Truhlar, D.G.18
-
61
-
-
0001074253
-
Über das übershrieten von Potentialschwellen bei Chemischen Reaktionen
-
Wigner, E. P., Über das übershrieten von Potentialschwellen bei Chemischen Reaktionen, Z. Phys. Chem. Abt. B, 19, 203, 1932.
-
(1932)
Z. Phys. Chem. Abt. B
, vol.19
, pp. 203
-
-
Wigner, E.P.1
-
62
-
-
79954585410
-
Molecular modeling of the kinetic isotope effect for the [1,5] sigmatropic rearrangement of cis-1,3-pentadiene
-
Liu, Y. P., Lynch, G. C., Truong, T. N., Lu, D. H., Truhlar, D. G., and Garrett, B. C., 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, 1993.
-
(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
-
63
-
-
0013616075
-
Direct dynamics calculations with neglect of diatomic differential overlap molecular orbital theory with specific reaction parameters
-
González-Lafont, A., Truong, T. N., and Truhlar, D. G., Direct dynamics calculations with neglect of diatomic differential overlap molecular orbital theory with specific reaction parameters, J. Phys. Chem., 95, 4618-4627, 1991.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 4618-4627
-
-
González-Lafont, A.1
Truong, T.N.2
Truhlar, D.G.3
-
64
-
-
0035892157
-
Canonical variational theory for enzyme kinetics with the protein mean force and multi-dimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase
-
Alhambra, C., Corchado, J., Sanchez, M. L., Garcia-Viloca, M., Gao, J., and Truhlar, D. G., Canonical variational theory for enzyme kinetics with the protein mean force and multi-dimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase, J. Phys. Chem. B, 105, 11326-11340, 2001.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 11326-11340
-
-
Alhambra, C.1
Corchado, J.2
Sanchez, M.L.3
Garcia-Viloca, M.4
Gao, J.5
Truhlar, D.G.6
-
65
-
-
0037472678
-
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects
-
Garcia-Viloca, M., Alhambra, C., Truhlar, D. G., and Gao, J. L., Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects, J. Comput. Chem., 24, 177-190, 2003.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 177-190
-
-
Garcia-Viloca, M.1
Alhambra, C.2
Truhlar, D.G.3
Gao, J.L.4
-
66
-
-
0344391945
-
Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase
-
Garcia-Viloca, M., Truhlar, D. G., and Gao, J., Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase, Biochemistry, 42, 13558-13575, 2003.
-
(2003)
Biochemistry
, vol.42
, pp. 13558-13575
-
-
Garcia-Viloca, M.1
Truhlar, D.G.2
Gao, J.3
-
67
-
-
0038016725
-
Influence of structural fluctuation on enzyme reaction energy barriers in combined quantum mechanical/molecular mechanical studies
-
Zhang, Y. K., Kua, J., and McCammon, J. A., Influence of structural fluctuation on enzyme reaction energy barriers in combined quantum mechanical/molecular mechanical studies, J. Phys. Chem. B, 107, 4459-4463, 2003.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 4459-4463
-
-
Zhang, Y.K.1
Kua, J.2
McCammon, J.A.3
-
68
-
-
0034734365
-
Quantum dynamics of hydride transfer in enzyme catalysis
-
Alhambra, C., Corchado, J., Sanchez, M., Gao, J., and Truhlar, D., Quantum dynamics of hydride transfer in enzyme catalysis, J. Am. Chem. Soc., 122, 8197-8203, 2000.
-
(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
-
69
-
-
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
-
Basran, J., Sutcliffe, M. J., and Scrutton, N. S., 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, 24581-24587, 2001.
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 24581-24587
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
70
-
-
0035900665
-
Optimizing the Michaelis complex of trimethylamine dehydrogenase-identification of interactions that perturb the ionization of substrate and facilitate catalysis with trimethylamine base
-
Basran, J., Sutcliffe, M. J., and Scrutton, N. S., Optimizing the Michaelis complex of trimethylamine dehydrogenase-identification of interactions that perturb the ionization of substrate and facilitate catalysis with trimethylamine base, J. Biol. Chem., 276, 42887-42892, 2001.
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 42887-42892
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
71
-
-
0033565414
-
Reductive half-reaction of the H172Q mutant of trimethylamine dehydrogenase: Evidence against a carbanion mechanism and assignment of kinetically influential ionizations in the enzyme-substrate complex
-
Basran, J., Sutcliffe, M. J., Hille, R., and Scrutton, N. S., Reductive half-reaction of the H172Q mutant of trimethylamine dehydrogenase: evidence against a carbanion mechanism and assignment of kinetically influential ionizations in the enzyme-substrate complex, Biochem. J., 341, 307-314, 1999.
-
(1999)
Biochem. J.
, vol.341
, pp. 307-314
-
-
Basran, J.1
Sutcliffe, M.J.2
Hille, R.3
Scrutton, N.S.4
-
72
-
-
0041821836
-
A perspective on enzyme catalysis
-
Benkovic, S. J. and Hammes-Schiffer, S., A perspective on enzyme catalysis, Science, 301, 1196-1202, 2003.
-
(2003)
Science
, vol.301
, pp. 1196-1202
-
-
Benkovic, S.J.1
Hammes-Schiffer, S.2
-
73
-
-
0000205312
-
Enzyme catalysis: Beyond classical paradigms
-
Kohen, A. and Klinman, J. P., Enzyme catalysis: beyond classical paradigms, Acc. Chem. Res., 31, 397-404, 1998.
-
(1998)
Acc. Chem. Res.
, vol.31
, pp. 397-404
-
-
Kohen, A.1
Klinman, J.P.2
|