-
2
-
-
0032538627
-
Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites
-
Warshel A. Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites. J. Biol. Chem. 273 (1998) 27035-27038
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 27035-27038
-
-
Warshel, A.1
-
3
-
-
0142052240
-
Selective stabilization of the chorismate mutase transition state by a positively charged hydrogen bond donor
-
Kienhofer A., Kast P., and Hilvert D. Selective stabilization of the chorismate mutase transition state by a positively charged hydrogen bond donor. J. Am. Chem. Soc. 125 11 (2003) 3206-3207
-
(2003)
J. Am. Chem. Soc.
, vol.125
, Issue.11
, pp. 3206-3207
-
-
Kienhofer, A.1
Kast, P.2
Hilvert, D.3
-
4
-
-
0035940264
-
Energetics and dynamics of enzymatic reactions
-
Villa J., and Warshel A. Energetics and dynamics of enzymatic reactions. J. Phys. Chem. B 105 (2001) 7887-7907
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 7887-7907
-
-
Villa, J.1
Warshel, A.2
-
5
-
-
0033549476
-
Quantum chemical models (Nobel lecture)
-
Pople J.A. Quantum chemical models (Nobel lecture). Angew. Chem. Int. Ed. Engl. 38 (1999) 1894-1902
-
(1999)
Angew. Chem. Int. Ed. Engl.
, vol.38
, pp. 1894-1902
-
-
Pople, J.A.1
-
6
-
-
84962477148
-
Structure/function correlations of proteins using MM, QM/MM and related approaches; methods, concepts, pitfalls and current progress
-
Shurki A., and Warshel A. Structure/function correlations of proteins using MM, QM/MM and related approaches; methods, concepts, pitfalls and current progress. Advan. Protein Chem. 66 (2003) 249-312
-
(2003)
Advan. Protein Chem.
, vol.66
, pp. 249-312
-
-
Shurki, A.1
Warshel, A.2
-
7
-
-
0017100947
-
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
Warshel A., and Levitt M. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J. Mol. Biol. 103 (1976) 227-249
-
(1976)
J. Mol. Biol.
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
8
-
-
84986492373
-
Quantum mechanical computations on very large molecular systems: the local self-consistent field method
-
Théry V., et al. Quantum mechanical computations on very large molecular systems: the local self-consistent field method. J. Comp. Chem. 15 (1994) 269-282
-
(1994)
J. Comp. Chem.
, vol.15
, pp. 269-282
-
-
Théry, V.1
-
9
-
-
0000145441
-
Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
-
Zhang Y., Liu H., and Yang W. Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface. J. Chem. Phys. 112 8 (2000) 3483-3492
-
(2000)
J. Chem. Phys.
, vol.112
, Issue.8
, pp. 3483-3492
-
-
Zhang, Y.1
Liu, H.2
Yang, W.3
-
10
-
-
0001491955
-
Hybrid quantum and molecular mechanical simulations: an alternative avenue to solvent effects in organic chemistry
-
Gao J. Hybrid quantum and molecular mechanical simulations: an alternative avenue to solvent effects in organic chemistry. Acc. Chem. Res. 29 (1996) 298-305
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 298-305
-
-
Gao, J.1
-
11
-
-
0345713551
-
Hybrid models for combined quantum mechanical and molecular approaches
-
Bakowies D., and Thiel W. Hybrid models for combined quantum mechanical and molecular approaches. J. Phys. Chem. 100 (1996) 10580-10594
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10580-10594
-
-
Bakowies, D.1
Thiel, W.2
-
12
-
-
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. Comp. Chem. 11 (1990) 700-733
-
(1990)
J. Comp. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
13
-
-
0032054613
-
Quantum mechanical calculations on biological systems
-
Friesner R., and Beachy M.D. Quantum mechanical calculations on biological systems. Curr. Op. Struct. Biol. 8 (1998) 257-262
-
(1998)
Curr. Op. Struct. Biol.
, vol.8
, pp. 257-262
-
-
Friesner, R.1
Beachy, M.D.2
-
14
-
-
0032711930
-
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
-
Monard G., and Merz K.M. Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems. Acc. Chem. Res. 32 (1999) 904-911
-
(1999)
Acc. Chem. Res.
, vol.32
, pp. 904-911
-
-
Monard, G.1
Merz, K.M.2
-
15
-
-
0035977645
-
A QM/MM study of the racemization of vinylglycolate catalysis by mandelate racemase enzyme
-
Garcia-Viloca M., Gonzalez-Lafont A., and Lluch J.M. A QM/MM study of the racemization of vinylglycolate catalysis by mandelate racemase enzyme. J. Am. Chem. Soc. 123 (2001) 709-721
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 709-721
-
-
Garcia-Viloca, M.1
Gonzalez-Lafont, A.2
Lluch, J.M.3
-
16
-
-
0035605891
-
Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase
-
Marti S., et al. Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase. Theor. Chem. Acc. 105 (2001) 207-212
-
(2001)
Theor. Chem. Acc.
, vol.105
, pp. 207-212
-
-
Marti, S.1
-
17
-
-
0037079574
-
Stimulating enzyme reactions: challenges and perspectives
-
Field M. Stimulating enzyme reactions: challenges and perspectives. J. Comp. Chem. 23 (2002) 48-58
-
(2002)
J. Comp. Chem.
, vol.23
, pp. 48-58
-
-
Field, M.1
-
18
-
-
0034716340
-
Ab initio QM/MM study of the citrate synthase mechanism: a low-barrier hydrogen bond is not involved
-
Mulholland A.J., Lyne P.D., and Karplus M. Ab initio QM/MM study of the citrate synthase mechanism: a low-barrier hydrogen bond is not involved. J. Am. Chem. Soc. 122 (2000) 534-535
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 534-535
-
-
Mulholland, A.J.1
Lyne, P.D.2
Karplus, M.3
-
19
-
-
0035138648
-
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
-
Cui Q., et al. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method. J. Phys. Chem. B 105 (2001) 569-585
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 569-585
-
-
Cui, Q.1
-
20
-
-
0037180863
-
Ab-initio QM/MM simulation with proper sampling: "first principle" calculations of the free energy of the auto-dissociation of water in aqueous solution
-
Strajbl M., Hong G., and Warshel A. Ab-initio QM/MM simulation with proper sampling: "first principle" calculations of the free energy of the auto-dissociation of water in aqueous solution. J. Phys. Chem. 106 (2002) 13333-13343
-
(2002)
J. Phys. Chem.
, vol.106
, pp. 13333-13343
-
-
Strajbl, M.1
Hong, G.2
Warshel, A.3
-
21
-
-
4243810035
-
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
-
Aqvist J., and Warshel A. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches. Chem. Rev. 93 (1993) 2523-2544
-
(1993)
Chem. Rev.
, vol.93
, pp. 2523-2544
-
-
Aqvist, J.1
Warshel, A.2
-
23
-
-
0041600218
-
N2 reactions in aqueous solution
-
N2 reactions in aqueous solution. J. Am. Chem. Soc. 110 (1988) 5297-5311
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5297-5311
-
-
Hwang, J.-K.1
-
25
-
-
0007836334
-
Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions
-
Warshel A. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions. J. Phys. Chem. 86 (1982) 2218-2224
-
(1982)
J. Phys. Chem.
, vol.86
, pp. 2218-2224
-
-
Warshel, A.1
-
26
-
-
0001672288
-
Chemical and electrochemical electron transfer theory
-
Marcus R.A. Chemical and electrochemical electron transfer theory. Ann. Rev. Phys. Chem. 15 (1964) 155-196
-
(1964)
Ann. Rev. Phys. Chem.
, vol.15
, pp. 155-196
-
-
Marcus, R.A.1
-
27
-
-
33748216903
-
Electron-transfer reactions in chemistry - theory and experiment (Nobel lecture)
-
Marcus R.A. Electron-transfer reactions in chemistry - theory and experiment (Nobel lecture). Angew. Chem. Int. Ed. Engl. 32 (1993) 1111-1121
-
(1993)
Angew. Chem. Int. Ed. Engl.
, vol.32
, pp. 1111-1121
-
-
Marcus, R.A.1
-
28
-
-
0035940264
-
Energetics and dynamics of enzymatic reactions
-
Villa J., and Warshel A. Energetics and dynamics of enzymatic reactions. J. Phys. Chem. B. 105 (2001) 7887-7907
-
(2001)
J. Phys. Chem. B.
, vol.105
, pp. 7887-7907
-
-
Villa, J.1
Warshel, A.2
-
29
-
-
0035861065
-
Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion
-
Billeter S.R., et al. Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. J. Am. Chem. Soc. 123 (2001) 11262-11272
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 11262-11272
-
-
Billeter, S.R.1
-
30
-
-
0347356002
-
Quantum dynamics of an excess proton in water using an extended empirical valence-bond hamiltonian
-
Vuilleumier R., and Borgis D. Quantum dynamics of an excess proton in water using an extended empirical valence-bond hamiltonian. J. Phys. Chem. B 102 (1998) 4261-4264
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 4261-4264
-
-
Vuilleumier, R.1
Borgis, D.2
-
31
-
-
0036197879
-
Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane
-
Smondyrev A.M., and Voth G.A. Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane. Biophys. J. 82 (2002) 1460-1468
-
(2002)
Biophys. J.
, vol.82
, pp. 1460-1468
-
-
Smondyrev, A.M.1
Voth, G.A.2
-
32
-
-
0035870566
-
Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes
-
Billeter S.R., et al. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes. J. Chem. Phys. 114 (2001) 6925-6936
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 6925-6936
-
-
Billeter, S.R.1
-
33
-
-
0037118374
-
Comment on molecular mechanics for chemical reactions
-
Florian J. Comment on molecular mechanics for chemical reactions. J. Phys. Chem. A 106 19 (2002) 5046-5047
-
(2002)
J. Phys. Chem. A
, vol.106
, Issue.19
, pp. 5046-5047
-
-
Florian, J.1
-
35
-
-
11644271492
-
Multistate empirical valence bond model for proton transport in water
-
Schmitt U.W., and Voth G.A. Multistate empirical valence bond model for proton transport in water. J. Phys. Chem. B 102 (1998) 5547-5551
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 5547-5551
-
-
Schmitt, U.W.1
Voth, G.A.2
-
36
-
-
0001650759
-
Theoretical correlation of structure and energetics in the catalytic reaction of trypsin
-
Warshel A., and Russell S. Theoretical correlation of structure and energetics in the catalytic reaction of trypsin. J. Am. Chem. Soc. 108 (1986) 6569-6579
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 6569-6579
-
-
Warshel, A.1
Russell, S.2
-
37
-
-
0035967378
-
A multi-state empirical valence bond model for weak acid dissociation in aqueous solution
-
Cuma M., Schmitt U.W., and Voth G.A. A multi-state empirical valence bond model for weak acid dissociation in aqueous solution. J. Phys. Chem. A 105 12 (2001) 2814-2823
-
(2001)
J. Phys. Chem. A
, vol.105
, Issue.12
, pp. 2814-2823
-
-
Cuma, M.1
Schmitt, U.W.2
Voth, G.A.3
-
38
-
-
0001672288
-
Chemical and electrochemical electron transfer theory
-
Marcus R.A. Chemical and electrochemical electron transfer theory. Ann. Rev. Phys. Chem. 15 (1964) 155
-
(1964)
Ann. Rev. Phys. Chem.
, vol.15
, pp. 155
-
-
Marcus, R.A.1
-
39
-
-
0000354626
-
Investigation of the free energy functions for electron transfer reactions
-
King G., and Warshel A. Investigation of the free energy functions for electron transfer reactions. J. Chem. Phys. 93 (1990) 8682-8692
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 8682-8692
-
-
King, G.1
Warshel, A.2
-
40
-
-
0035707451
-
Dynamics of biochemical and biophysical reactions: insight from computer simluations
-
Warshel A., and Parson W.W. Dynamics of biochemical and biophysical reactions: insight from computer simluations. Q. Rev. Biophys. 34 (2001) 563-670
-
(2001)
Q. Rev. Biophys.
, vol.34
, pp. 563-670
-
-
Warshel, A.1
Parson, W.W.2
-
41
-
-
0041876227
-
Computer simulations of enzyme catalysis: methods, progress, and insights
-
Warshel A. Computer simulations of enzyme catalysis: methods, progress, and insights. Annu. Rev. Biophy. Biomol. Struct. 32 (2003) 425-443
-
(2003)
Annu. Rev. Biophy. Biomol. Struct.
, vol.32
, pp. 425-443
-
-
Warshel, A.1
-
42
-
-
35648962823
-
-
Warshel, A. (1985). Simulating the Energetics and Dynamics of Enzymatic Reactions. Specificity in Biological Interactions. Vol. 55. 1984: Pontificiae Academiae Scientiarum Scripta Varia. 60
-
-
-
-
44
-
-
0029843561
-
Mechanistic analysis of the observed linear free energy relationships in p21 ras and related systems
-
Schweins T., and Warshel A. Mechanistic analysis of the observed linear free energy relationships in p21 ras and related systems. Biochemistry 35 (1996) 14232-14243
-
(1996)
Biochemistry
, vol.35
, pp. 14232-14243
-
-
Schweins, T.1
Warshel, A.2
-
46
-
-
0027012925
-
Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase
-
Warshel A., Hwang J.K., and Åqvist J. Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase. Faraday Discuss 93 (1992) 225
-
(1992)
Faraday Discuss
, vol.93
, pp. 225
-
-
Warshel, A.1
Hwang, J.K.2
Åqvist, J.3
-
47
-
-
0029825324
-
Linear free energy relationships in the intrinsic and GTPase activating protein-stimulated guanosine 5′-triphosphate hydrolysis of p21 ras
-
Schweins T., et al. Linear free energy relationships in the intrinsic and GTPase activating protein-stimulated guanosine 5′-triphosphate hydrolysis of p21 ras. Biochemistry 35 (1996) 14225-14231
-
(1996)
Biochemistry
, vol.35
, pp. 14225-14231
-
-
Schweins, T.1
-
48
-
-
0024445808
-
Dispersed polaron simulations of electron transfer in photosynthetic reaction centers
-
Warshel A., Chu Z.T., and Parson W.W. Dispersed polaron simulations of electron transfer in photosynthetic reaction centers. Science 246 (1989) 112-116
-
(1989)
Science
, vol.246
, pp. 112-116
-
-
Warshel, A.1
Chu, Z.T.2
Parson, W.W.3
-
49
-
-
0037035206
-
Nonlinear free energy relations for adiabatic proton transfer reactions in a polar environment I. Fixed proton donor-acceptor separation
-
Kiefer P.M., and Hynes J.T. Nonlinear free energy relations for adiabatic proton transfer reactions in a polar environment I. Fixed proton donor-acceptor separation. J. Phys. Chem. A. 106 9 (2002) 1834-1849
-
(2002)
J. Phys. Chem. A.
, vol.106
, Issue.9
, pp. 1834-1849
-
-
Kiefer, P.M.1
Hynes, J.T.2
-
50
-
-
0027438252
-
Rate-equilibria relationships in intramolecular proton transfer in human carbonic anhydrase III
-
Silverman D.N., et al. Rate-equilibria relationships in intramolecular proton transfer in human carbonic anhydrase III. Biochemistry 34 (1993) 10757-10762
-
(1993)
Biochemistry
, vol.34
, pp. 10757-10762
-
-
Silverman, D.N.1
-
51
-
-
0034640335
-
Marcus rate theory applied to enzymatic proton transfer
-
Silverman D.N. Marcus rate theory applied to enzymatic proton transfer. Biochem. Biophys. Acta. 1458 1 (2000) 88-103
-
(2000)
Biochem. Biophys. Acta.
, vol.1458
, Issue.1
, pp. 88-103
-
-
Silverman, D.N.1
-
53
-
-
33845278732
-
Catalytic mechanism of carbonic anhydrase
-
Silverman D.N., and Lindskog S. Catalytic mechanism of carbonic anhydrase. Acc. Chem. Res. 21 (1988) 30-36
-
(1988)
Acc. Chem. Res.
, vol.21
, pp. 30-36
-
-
Silverman, D.N.1
Lindskog, S.2
-
54
-
-
0026504259
-
Computer simulation of the initial proton transfer step in human carbonic anhydrase I
-
Åqvist J., and Warshel A. Computer simulation of the initial proton transfer step in human carbonic anhydrase I. J. Mol. Biol. 224 (1992) 7-14
-
(1992)
J. Mol. Biol.
, vol.224
, pp. 7-14
-
-
Åqvist, J.1
Warshel, A.2
-
55
-
-
0028925947
-
Substrate-assisted catalysis as a mechanism for GTP hydrolysis of p21 ras and other GTP-binding proteins
-
Schweins T., et al. Substrate-assisted catalysis as a mechanism for GTP hydrolysis of p21 ras and other GTP-binding proteins. Nature Struct. Biol. 2 1 (1995) 36-44
-
(1995)
Nature Struct. Biol.
, vol.2
, Issue.1
, pp. 36-44
-
-
Schweins, T.1
-
56
-
-
0021476470
-
Calculations of electrostatic interactions in biological systems and in solutions
-
Warshel A., and Russell S.T. Calculations of electrostatic interactions in biological systems and in solutions. Q. Rev. Biophys. 17 (1984) 283-421
-
(1984)
Q. Rev. Biophys.
, vol.17
, pp. 283-421
-
-
Warshel, A.1
Russell, S.T.2
-
57
-
-
0029951263
-
How important are quantum mechanical nuclear motions in enzyme catalysis?
-
Hwang J.-K., and Warshel A. How important are quantum mechanical nuclear motions in enzyme catalysis?. J. Am. Chem. Soc. 118 (1996) 11745-11751
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11745-11751
-
-
Hwang, J.-K.1
Warshel, A.2
-
58
-
-
1342281185
-
Analyzing free energy relationships for proton translocations in enzymes; carbonic anhydrase revisited
-
Schutz C.N., and Warshel A. Analyzing free energy relationships for proton translocations in enzymes; carbonic anhydrase revisited. J. Phys. Chem. B 108 6 (2004) 2066-2075
-
(2004)
J. Phys. Chem. B
, vol.108
, Issue.6
, pp. 2066-2075
-
-
Schutz, C.N.1
Warshel, A.2
-
59
-
-
0030828226
-
The reorganization energy of cytochrome c revisited
-
Muegge I., et al. The reorganization energy of cytochrome c revisited. J. Phys. Chem. B 101 (1997) 825-836
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 825-836
-
-
Muegge, I.1
-
60
-
-
0027133903
-
An explanation for rapid enzyme-catalyzed proton abstraction from carbon acids: importance of late transition states in concerted mechanisms
-
Gerlt J.A., and Gassman P.G. An explanation for rapid enzyme-catalyzed proton abstraction from carbon acids: importance of late transition states in concerted mechanisms. J. Am. Chem. Soc. 115 (1993) 11552-11568
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11552-11568
-
-
Gerlt, J.A.1
Gassman, P.G.2
-
61
-
-
0742303493
-
Blockade in the cell's waterway
-
Yarnell A. Blockade in the cell's waterway. C&EN 82 4 (2004) 42-44
-
(2004)
C&EN
, vol.82
, Issue.4
, pp. 42-44
-
-
Yarnell, A.1
-
62
-
-
0018504783
-
Conversion of light energy to electrostatic energy in the proton pump of halobacterium halobium
-
Warshel A. Conversion of light energy to electrostatic energy in the proton pump of halobacterium halobium. Photochem. Photobiol. 30 (1979) 285-290
-
(1979)
Photochem. Photobiol.
, vol.30
, pp. 285-290
-
-
Warshel, A.1
-
63
-
-
0344825877
-
What really prevents proton transport through aquaporin?. Charge self-energy versus proton wire proposals
-
Burykin A., and Warshel A. What really prevents proton transport through aquaporin?. Charge self-energy versus proton wire proposals. Biophys. J. 85 (2003) 3696-3706
-
(2003)
Biophys. J.
, vol.85
, pp. 3696-3706
-
-
Burykin, A.1
Warshel, A.2
-
64
-
-
12344266417
-
Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB based models
-
Braun-Sand S., Strajbl M., and Warshel A. Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB based models. Biophys. J. 87 (2004) 2221-2239
-
(2004)
Biophys. J.
, vol.87
, pp. 2221-2239
-
-
Braun-Sand, S.1
Strajbl, M.2
Warshel, A.3
-
65
-
-
0017040058
-
Free energy profile for the reaction catalyzed by triosephosphate isomerase
-
Albery W.J., and Knowles J.R. Free energy profile for the reaction catalyzed by triosephosphate isomerase. Biochemistry 15 (1976) 5627-5631
-
(1976)
Biochemistry
, vol.15
, pp. 5627-5631
-
-
Albery, W.J.1
Knowles, J.R.2
-
66
-
-
0019330479
-
Catalytic acceleration of reactions by enzymes. Effect of screening of a polar medium by a protein globule
-
Krishtalik L.I. Catalytic acceleration of reactions by enzymes. Effect of screening of a polar medium by a protein globule. J. Theor. Biol. 86 (1980) 757-771
-
(1980)
J. Theor. Biol.
, vol.86
, pp. 757-771
-
-
Krishtalik, L.I.1
-
67
-
-
0000230329
-
Energetics of enzyme catalysis
-
Warshel A. Energetics of enzyme catalysis. Proc. Natl. Acad. Sci. USA, 75 (1978) 5250-5254
-
(1978)
Proc. Natl. Acad. Sci. USA
, vol.75
, pp. 5250-5254
-
-
Warshel, A.1
-
68
-
-
0026596911
-
Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603
-
Lee F.S., et al. Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603. Prot. Eng. 5 (1992) 215-228
-
(1992)
Prot. Eng.
, vol.5
, pp. 215-228
-
-
Lee, F.S.1
-
69
-
-
0010884753
-
On the theory of oxidation-reduction reactions involving electron transfer I
-
Marcus R.A. On the theory of oxidation-reduction reactions involving electron transfer I. J. Chem. Phys. 24 (1956) 966-978
-
(1956)
J. Chem. Phys.
, vol.24
, pp. 966-978
-
-
Marcus, R.A.1
-
70
-
-
0000561390
-
Role of solvent reorganization energies in the catalytic activity of enzymes
-
Yadav A., et al. Role of solvent reorganization energies in the catalytic activity of enzymes. J. Am. Chem. Soc. 113 (1991) 4800-4805
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 4800-4805
-
-
Yadav, A.1
-
71
-
-
0029989997
-
Computer simulation of the triosephosphate isomerase catalyzed reaction
-
Åqvist J., and Fothergill M. Computer simulation of the triosephosphate isomerase catalyzed reaction. J. Biol. Chem. 271 (1996) 10010-10016
-
(1996)
J. Biol. Chem.
, vol.271
, pp. 10010-10016
-
-
Åqvist, J.1
Fothergill, M.2
-
74
-
-
0035155864
-
Elucidating the nature of enzyme catalysis utilizing a new twist on an old methodology: quantum mechanical-free energy calculations on chemical reactions in enzymes and in aqueous solution
-
Kollman P.A., et al. Elucidating the nature of enzyme catalysis utilizing a new twist on an old methodology: quantum mechanical-free energy calculations on chemical reactions in enzymes and in aqueous solution. Acc. Chem. Res. 34 (2001) 72-79
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 72-79
-
-
Kollman, P.A.1
-
75
-
-
0034656302
-
So do we understand how enzymes work?
-
Blow D. So do we understand how enzymes work?. Structure 8 (2000) R77-R81
-
(2000)
Structure
, vol.8
-
-
Blow, D.1
-
76
-
-
0014934690
-
Mechanisms of thiamine-catalyzed reactions. Decarboxylation of 2-(1-carboxy-1-hydroxyethyl)-3,4-dimethylthiazolium chloride
-
Crosby J., Stone R., and Lienhard G.E. Mechanisms of thiamine-catalyzed reactions. Decarboxylation of 2-(1-carboxy-1-hydroxyethyl)-3,4-dimethylthiazolium chloride. J. Am. Chem. Soc. 92 (1970) 2891-2900
-
(1970)
J. Am. Chem. Soc.
, vol.92
, pp. 2891-2900
-
-
Crosby, J.1
Stone, R.2
Lienhard, G.E.3
-
77
-
-
0030912339
-
A proficient enzyme revisited: the predicted mechanism for orotidine monophosphate decarboxylase
-
Lee J.K., and Houk K.N. A proficient enzyme revisited: the predicted mechanism for orotidine monophosphate decarboxylase. Science 276 (1997) 942-945
-
(1997)
Science
, vol.276
, pp. 942-945
-
-
Lee, J.K.1
Houk, K.N.2
-
79
-
-
0034610398
-
Remarkable rate enhancement of orotidine 5′-monophosphate decarboxylase is due to transition state stabilization rather than ground state destabilization
-
Warshel A., et al. Remarkable rate enhancement of orotidine 5′-monophosphate decarboxylase is due to transition state stabilization rather than ground state destabilization. Biochemistry 39 (2000) 14728-14738
-
(2000)
Biochemistry
, vol.39
, pp. 14728-14738
-
-
Warshel, A.1
-
81
-
-
0029967678
-
Crystal structure of the thiamin diphosphate-dependent enzyme pyruvate decarboxylase from the yeast saccharomyces cerevisiae at 2.3 Å Resolution
-
Arjunan P., et al. Crystal structure of the thiamin diphosphate-dependent enzyme pyruvate decarboxylase from the yeast saccharomyces cerevisiae at 2.3 Å Resolution. J. Mol. Biol. 256 (1996) 590-600
-
(1996)
J. Mol. Biol.
, vol.256
, pp. 590-600
-
-
Arjunan, P.1
-
82
-
-
0033580678
-
Remarkable stabilization of zwitterionic intermediates may account for a billion-fold rate acceleration by thiamin diphosphate-dependent decarboxylases
-
Jordan F., Li H., and Brown A. Remarkable stabilization of zwitterionic intermediates may account for a billion-fold rate acceleration by thiamin diphosphate-dependent decarboxylases. Biochemistry 38 20 (1999) 6369-6373
-
(1999)
Biochemistry
, vol.38
, Issue.20
, pp. 6369-6373
-
-
Jordan, F.1
Li, H.2
Brown, A.3
-
83
-
-
0021480222
-
Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability
-
Warshel A., Russell S.T., and Churg A.K. Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability. Proc. Natl. Acad. Sci. USA 81 (1984) 4785-4789
-
(1984)
Proc. Natl. Acad. Sci. USA
, vol.81
, pp. 4785-4789
-
-
Warshel, A.1
Russell, S.T.2
Churg, A.K.3
-
84
-
-
0024713705
-
Enzymes work by solvation substitution rather than by desolvation
-
Warshel A., Åqvist J., and Creighton S. Enzymes work by solvation substitution rather than by desolvation. Proc. Natl. Acad. Sci. USA 86 (1989) 5820-5824
-
(1989)
Proc. Natl. Acad. Sci. USA
, vol.86
, pp. 5820-5824
-
-
Warshel, A.1
Åqvist, J.2
Creighton, S.3
-
85
-
-
0037433269
-
Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase
-
Devi-Kesavan L.S., and Gao J. Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase. J. Am. Chem. Soc. 125 6 (2003) 1532-1540
-
(2003)
J. Am. Chem. Soc.
, vol.125
, Issue.6
, pp. 1532-1540
-
-
Devi-Kesavan, L.S.1
Gao, J.2
-
86
-
-
84962450020
-
How much do enzymes really gain by restraining their reacting fragments?
-
Shurki A., et al. How much do enzymes really gain by restraining their reacting fragments?. J. Am. Chem. Soc. 124 15 (2002) 4097-4107
-
(2002)
J. Am. Chem. Soc.
, vol.124
, Issue.15
, pp. 4097-4107
-
-
Shurki, A.1
-
87
-
-
1042288181
-
Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase
-
Nam K., et al. Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase. J. Am. Chem. Soc. 126 5 (2004) 1369-1376
-
(2004)
J. Am. Chem. Soc.
, vol.126
, Issue.5
, pp. 1369-1376
-
-
Nam, K.1
-
88
-
-
9344245168
-
N2 reaction of dehalogenase as a general benchmark
-
N2 reaction of dehalogenase as a general benchmark. J. Am. Chem. Soc. 126 (2004) 15167-15179
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 15167-15179
-
-
Olsson, M.H.M.1
Warshel, A.2
-
89
-
-
0035909316
-
Uracil-DNA glycosylase acts by substrate autocatalysis
-
Dinner A.R., Blackburn G.M., and Karplus M. Uracil-DNA glycosylase acts by substrate autocatalysis. Nature 413 6857 (2001) 752-755
-
(2001)
Nature
, vol.413
, Issue.6857
, pp. 752-755
-
-
Dinner, A.R.1
Blackburn, G.M.2
Karplus, M.3
-
90
-
-
0010624785
-
The effect of protein relaxation on charge-charge interactions and dielectric constants of proteins
-
Sham Y.Y., Muegge I., and Warshel A. The effect of protein relaxation on charge-charge interactions and dielectric constants of proteins. Biophys. J. 74 (1998) 1744-1753
-
(1998)
Biophys. J.
, vol.74
, pp. 1744-1753
-
-
Sham, Y.Y.1
Muegge, I.2
Warshel, A.3
-
91
-
-
0036009145
-
A view at the millennium: the efficiency of enzymatic catalysis
-
Bruice T.C. A view at the millennium: the efficiency of enzymatic catalysis. Acc. Chem. Res. 35 3 (2002) 139-148
-
(2002)
Acc. Chem. Res.
, vol.35
, Issue.3
, pp. 139-148
-
-
Bruice, T.C.1
-
92
-
-
0041429611
-
Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization
-
Strajbl M., et al. Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization. J. Am. Chem. Soc. 125 34 (2003) 10228-10237
-
(2003)
J. Am. Chem. Soc.
, vol.125
, Issue.34
, pp. 10228-10237
-
-
Strajbl, M.1
-
93
-
-
0037022251
-
The mechanism of catalysis of the chorismate to prephenate reaction by the Escherichia coli mutase enzyme
-
Hur S., and Bruice T.C. The mechanism of catalysis of the chorismate to prephenate reaction by the Escherichia coli mutase enzyme. Proc. Natl. Acad. Sci. 99 (2002) 1176-1181
-
(2002)
Proc. Natl. Acad. Sci.
, vol.99
, pp. 1176-1181
-
-
Hur, S.1
Bruice, T.C.2
-
95
-
-
0034317160
-
A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution
-
Martí S., et al. A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution. J. Phys. Chem. B 104 (2000) 11308-11315
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 11308-11315
-
-
Martí, S.1
-
96
-
-
0033596304
-
Mechanism of chorismate mutase: contribution of conformational restriction to catalysis in the claisen rearrangement
-
Khanjin N.A., Snyder J.P., and Menger F.M. Mechanism of chorismate mutase: contribution of conformational restriction to catalysis in the claisen rearrangement. J. Am. Chem. Soc. 121 (1999) 11831-11846
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 11831-11846
-
-
Khanjin, N.A.1
Snyder, J.P.2
Menger, F.M.3
-
97
-
-
0035979270
-
Substrate conformational transitions in the active site of chorismate mutase: their role in the catalytic mechanism
-
Guo H., et al. Substrate conformational transitions in the active site of chorismate mutase: their role in the catalytic mechanism. Proc. Natl. Acad. Sci. USA 98 (2001) 9032-9037
-
(2001)
Proc. Natl. Acad. Sci. USA
, vol.98
, pp. 9032-9037
-
-
Guo, H.1
-
98
-
-
0037433232
-
Enzymes do what is expected (chalcone isomerase versus chorismate mutase)
-
Hur S., and Bruice T.C. Enzymes do what is expected (chalcone isomerase versus chorismate mutase). J. Am Chem. Soc. 125 (2003) 1472-1473
-
(2003)
J. Am Chem. Soc.
, vol.125
, pp. 1472-1473
-
-
Hur, S.1
Bruice, T.C.2
-
99
-
-
1542357696
-
Transition state stabilization by general acid catalysis, water expulsion, and enzyme reorganization in Medicago sativa chalcone isomerase
-
Hur S., Newby Z.E.R., and Bruice T.C. Transition state stabilization by general acid catalysis, water expulsion, and enzyme reorganization in Medicago sativa chalcone isomerase. Proc. Natl. Acad. Sci. USA 101 9 (2004) 2730-2735
-
(2004)
Proc. Natl. Acad. Sci. USA
, vol.101
, Issue.9
, pp. 2730-2735
-
-
Hur, S.1
Newby, Z.E.R.2
Bruice, T.C.3
-
100
-
-
2342565009
-
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction
-
Ranaghan K.E., et al. Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction. Organ. Biomol. Chem. 2 7 (2004) 968-980
-
(2004)
Organ. Biomol. Chem.
, vol.2
, Issue.7
, pp. 968-980
-
-
Ranaghan, K.E.1
-
101
-
-
0038615889
-
Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase
-
Guimaraes C.R.W., et al. Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase. J. Am. Chem. Soc. 125 23 (2003) 6892-6899
-
(2003)
J. Am. Chem. Soc.
, vol.125
, Issue.23
, pp. 6892-6899
-
-
Guimaraes, C.R.W.1
-
102
-
-
2442457223
-
Subtilisin: a stereochemical mechanism involving transition-state stabilization
-
Alden R.A., et al. Subtilisin: a stereochemical mechanism involving transition-state stabilization. Biochem. Biophys. Res. Commun. 45 (1971) 337
-
(1971)
Biochem. Biophys. Res. Commun.
, vol.45
, pp. 337
-
-
Alden, R.A.1
-
103
-
-
0024278562
-
Evaluation of catalytic free energies in genetically modified proteins
-
Warshel A., Sussman F., and Hwang J.-K. Evaluation of catalytic free energies in genetically modified proteins. J. Mol. Biol. 201 (1988) 139-159
-
(1988)
J. Mol. Biol.
, vol.201
, pp. 139-159
-
-
Warshel, A.1
Sussman, F.2
Hwang, J.-K.3
-
104
-
-
0023262075
-
Free energy perturbation calculations on binding and catalysis after mutating asn 155 in subtilisin
-
Rao S.N., et al. Free energy perturbation calculations on binding and catalysis after mutating asn 155 in subtilisin. Nature 328 (1987) 551-554
-
(1987)
Nature
, vol.328
, pp. 551-554
-
-
Rao, S.N.1
-
105
-
-
0001173909
-
Transition-state stabilization in the mechanism of tyrosyl-tRNA synthetase revealed by protein engineering
-
Leatherbarrow R.J., Fersht A.R., and Winter G. Transition-state stabilization in the mechanism of tyrosyl-tRNA synthetase revealed by protein engineering. Proc. Natl. Acad. Sci. USA 82 (1985) 7840-7844
-
(1985)
Proc. Natl. Acad. Sci. USA
, vol.82
, pp. 7840-7844
-
-
Leatherbarrow, R.J.1
Fersht, A.R.2
Winter, G.3
-
106
-
-
0008274653
-
Functional interaction among catalytic residues in subtilisin BPN'
-
Carter P., and Wells J.A. Functional interaction among catalytic residues in subtilisin BPN'. Proteins: Struct. Func. Gen. 6 (1990) 240-248
-
(1990)
Proteins: Struct. Func. Gen.
, vol.6
, pp. 240-248
-
-
Carter, P.1
Wells, J.A.2
-
107
-
-
0028030684
-
Low-barrier hydrogen bonds and enzymic catalysis
-
Cleland W.W., and Kreevoy M.M. Low-barrier hydrogen bonds and enzymic catalysis. Science 264 (1994) 1887-1890
-
(1994)
Science
, vol.264
, pp. 1887-1890
-
-
Cleland, W.W.1
Kreevoy, M.M.2
-
108
-
-
0028040716
-
A low-barrier hydrogen bond in the catalytic triad of serine proteases
-
Frey P.A., Whitt S.A., and Tobin J.B. A low-barrier hydrogen bond in the catalytic triad of serine proteases. Science 264 (1994) 1927-1930
-
(1994)
Science
, vol.264
, pp. 1927-1930
-
-
Frey, P.A.1
Whitt, S.A.2
Tobin, J.B.3
-
109
-
-
0032475836
-
The low-barrier hydrogen bond in enzymatic catalysis
-
Cleland W.W., Frey P.A., and Gerlt J.A. The low-barrier hydrogen bond in enzymatic catalysis. J. Biol. Chem. 273 (1998) 22529-22532
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 22529-22532
-
-
Cleland, W.W.1
Frey, P.A.2
Gerlt, J.A.3
-
110
-
-
35648959675
-
-
Coulson, C.A. and Danielsson, U. Ionic and covalent contributions to the hydrogen bond. Part I. Ark. Fys. 8, 239-244
-
-
-
-
111
-
-
0000552724
-
Ionic and covalent contributions to the hydrogen bond. Part II
-
Coulson C.A., and Danielsson U. Ionic and covalent contributions to the hydrogen bond. Part II. Ark. Fys. 8 (1954) 245-255
-
(1954)
Ark. Fys.
, vol.8
, pp. 245-255
-
-
Coulson, C.A.1
Danielsson, U.2
-
112
-
-
0030462453
-
Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds
-
Warshel A., and Papazyan A. Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds. Proc. Natl. Acad. Sci. USA 93 (1996) 13665-13670
-
(1996)
Proc. Natl. Acad. Sci. USA
, vol.93
, pp. 13665-13670
-
-
Warshel, A.1
Papazyan, A.2
-
113
-
-
0043141259
-
An empirical valence bond approach for comparing reactions in solutions and in enzymes
-
Warshel A., and Weiss R.M. An empirical valence bond approach for comparing reactions in solutions and in enzymes. J. Am. Chem. Soc. 102 20 (1980) 6218-6226
-
(1980)
J. Am. Chem. Soc.
, vol.102
, Issue.20
, pp. 6218-6226
-
-
Warshel, A.1
Weiss, R.M.2
-
114
-
-
2442606719
-
The low-barrier hydrogen bond (LBHB) proposal revisited: the case of the Asp...His pair in serine proteases
-
Schutz C.N., and Warshel A. The low-barrier hydrogen bond (LBHB) proposal revisited: the case of the Asp...His pair in serine proteases. Proteins 55 3 (2004) 711-723
-
(2004)
Proteins
, vol.55
, Issue.3
, pp. 711-723
-
-
Schutz, C.N.1
Warshel, A.2
-
115
-
-
77956715871
-
Hydrogen bonding and chemical reactivity
-
Hibbert F., and Emsley J. Hydrogen bonding and chemical reactivity. Adv. Phys. Org. Chem. 26 (1990) 255-279
-
(1990)
Adv. Phys. Org. Chem.
, vol.26
, pp. 255-279
-
-
Hibbert, F.1
Emsley, J.2
-
116
-
-
10544255345
-
A low-barrier hydrogen bond in subtilisin: 1H and 15N NMR studies with peptidyl trifluoromethyl ketones
-
Halkides C.J., Wu Y.Q., and Murray C.J. A low-barrier hydrogen bond in subtilisin: 1H and 15N NMR studies with peptidyl trifluoromethyl ketones. Biochemistry 35 49 (1996) 15941-15948
-
(1996)
Biochemistry
, vol.35
, Issue.49
, pp. 15941-15948
-
-
Halkides, C.J.1
Wu, Y.Q.2
Murray, C.J.3
-
117
-
-
0032438194
-
Fractionation factors and activation energies for exchange of the low-barrier hydrogen bonding proton in peptidyl trifluoromethyl ketone complexes of chymotrypsin
-
Lin J., et al. Fractionation factors and activation energies for exchange of the low-barrier hydrogen bonding proton in peptidyl trifluoromethyl ketone complexes of chymotrypsin. Proc. Natl. Acad. Sci. 95 25 (1998) 14664-14668
-
(1998)
Proc. Natl. Acad. Sci.
, vol.95
, Issue.25
, pp. 14664-14668
-
-
Lin, J.1
-
119
-
-
0020698476
-
Dynamics of proteins: elements and function
-
Karplus M., and McCammon J.A. Dynamics of proteins: elements and function. Ann. Rev. Biochem. 53 (1983) 263-300
-
(1983)
Ann. Rev. Biochem.
, vol.53
, pp. 263-300
-
-
Karplus, M.1
McCammon, J.A.2
-
120
-
-
0033519723
-
Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase
-
Kohen A., et al. Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase. Nature 399 (1999) 496-499
-
(1999)
Nature
, vol.399
, pp. 496-499
-
-
Kohen, A.1
-
121
-
-
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 (1999) 3218-3222
-
(1999)
Biochemistry
, vol.38
, pp. 3218-3222
-
-
Basran, J.1
Sutcliffe, M.J.2
Scrutton, N.S.3
-
122
-
-
0033955055
-
Protein dynamics in enzymatic catalysis: exploration of dihydrofolate reductase
-
Radkiewicz J.L., and Brooks III C.L. Protein dynamics in enzymatic catalysis: exploration of dihydrofolate reductase. J. Am. Chem. Soc. 122 (2000) 225-231
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 225-231
-
-
Radkiewicz, J.L.1
Brooks III, C.L.2
-
123
-
-
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 (1997) 15792-15800
-
(1997)
Biochemistry
, vol.36
, pp. 15792-15800
-
-
Cameron, C.E.1
Benkovic, S.J.2
-
124
-
-
0034127361
-
Collective protein dynamics in relation to function
-
Berendsen H.J.C., and Hayward S. Collective protein dynamics in relation to function. Curr. Opin. Struct. Biol. 10 (2000) 165-169
-
(2000)
Curr. Opin. Struct. Biol.
, vol.10
, pp. 165-169
-
-
Berendsen, H.J.C.1
Hayward, S.2
-
125
-
-
0031567076
-
Molecular dynamics of an enzyme reaction: proton transfer in TIM
-
Neria E., and Karplus M. Molecular dynamics of an enzyme reaction: proton transfer in TIM. Chem. Phys. Lett. 267 (1997) 23-30
-
(1997)
Chem. Phys. Lett.
, vol.267
, pp. 23-30
-
-
Neria, E.1
Karplus, M.2
-
126
-
-
0037154884
-
Enzyme dynamics during catalysis
-
Eisenmesser E.Z., et al. Enzyme dynamics during catalysis. Science 295 (2002) 1520-1523
-
(2002)
Science
, vol.295
, pp. 1520-1523
-
-
Eisenmesser, E.Z.1
-
127
-
-
0033168713
-
Hydrogen tunneling in biology
-
Kohen A., and Klinman J.P. Hydrogen tunneling in biology. Chem. Biol. 6 (1999) R191-R198
-
(1999)
Chem. Biol.
, vol.6
-
-
Kohen, A.1
Klinman, J.P.2
-
128
-
-
0034283867
-
Enzyme catalysis: over-the-barrier or through-the-barrier?
-
Sutcliffe M.J., and Scrutton N.S. Enzyme catalysis: over-the-barrier or through-the-barrier?. Trends Biochem. Sci. 25 (2000) 405-408
-
(2000)
Trends Biochem. Sci.
, vol.25
, pp. 405-408
-
-
Sutcliffe, M.J.1
Scrutton, N.S.2
-
129
-
-
0000969221
-
Dynamics of enzymatic reactions
-
Warshel A. Dynamics of enzymatic reactions. Proc. Natl. Acad. Sci. USA 81 (1984) 444-448
-
(1984)
Proc. Natl. Acad. Sci. USA
, vol.81
, pp. 444-448
-
-
Warshel, A.1
-
130
-
-
1542382717
-
Simulation of the dynamics of electron transfer reactions in polar solvents: semiclassical trajectories and dispersed polaron approaches
-
Warshel A., and Hwang J.-K. Simulation of the dynamics of electron transfer reactions in polar solvents: semiclassical trajectories and dispersed polaron approaches. J. Chem. Phys. 84 (1986) 4938-4957
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 4938-4957
-
-
Warshel, A.1
Hwang, J.-K.2
-
131
-
-
0040193886
-
Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutions
-
Hwang J.-K., et al. Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutions. J. Phys. Chem. 95 (1991) 8445-8448
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 8445-8448
-
-
Hwang, J.-K.1
-
132
-
-
0033690126
-
Dielectric relaxation and solvation dynamics of water in complex chemical and biological systems
-
Nandi N., Bhattacharyya K., and Bagchi B. Dielectric relaxation and solvation dynamics of water in complex chemical and biological systems. Chem. Rev. 100 6 (2000) 2013-2045
-
(2000)
Chem. Rev.
, vol.100
, Issue.6
, pp. 2013-2045
-
-
Nandi, N.1
Bhattacharyya, K.2
Bagchi, B.3
-
133
-
-
3743116120
-
Computer simulation of the dynamics of aqueous solvation
-
Maroncelli M., and Fleming G.R. Computer simulation of the dynamics of aqueous solvation. J. Chem. Phys. 89 8 (1988) 5044-5069
-
(1988)
J. Chem. Phys.
, vol.89
, Issue.8
, pp. 5044-5069
-
-
Maroncelli, M.1
Fleming, G.R.2
-
134
-
-
5544259571
-
Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution
-
Borgis D., and Hynes J.T. Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution. J. Chem. Phys. 94 (1991) 3619-3628
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 3619-3628
-
-
Borgis, D.1
Hynes, J.T.2
-
136
-
-
0034725572
-
Computer simulation of primary kinetic isotope effects in the proposed rate limiting step of the glyoxalase I catalyzed reaction
-
Feierberg I., Luzhkov V., and Åqvist J. Computer simulation of primary kinetic isotope effects in the proposed rate limiting step of the glyoxalase I catalyzed reaction. J. Biol. Chem. 275 (2000) 22657-22662
-
(2000)
J. Biol. Chem.
, vol.275
, pp. 22657-22662
-
-
Feierberg, I.1
Luzhkov, V.2
Åqvist, J.3
-
137
-
-
0001053428
-
Quantum-classical crossover of the transition rate in the damped double well
-
Gillan M.J. Quantum-classical crossover of the transition rate in the damped double well. J. Phys. C. Solid State Phys. 20 (1987) 3621-3641
-
(1987)
J. Phys. C. Solid State Phys.
, vol.20
, pp. 3621-3641
-
-
Gillan, M.J.1
-
138
-
-
0642311214
-
Path-integral centroid methods in quantum statistical mechanics and dynamics
-
Voth G.A. Path-integral centroid methods in quantum statistical mechanics and dynamics. Adv. Chem. Phys. 93 (1996) 135-218
-
(1996)
Adv. Chem. Phys.
, vol.93
, pp. 135-218
-
-
Voth, G.A.1
-
139
-
-
0034734365
-
Quantum dynamics of hydride transfer in enzyme catalysis
-
Alhambra C., et al. Quantum dynamics of hydride transfer in enzyme catalysis. J. Am. Chem. Soc. 122 34 (2000) 8197-8203
-
(2000)
J. Am. Chem. Soc.
, vol.122
, Issue.34
, pp. 8197-8203
-
-
Alhambra, C.1
-
140
-
-
0035861065
-
Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion
-
Billeter S.R., Webb S.P., Agarwal P.K., Iordanov T., and Hammes-Schiffer S. Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. J. Am. Chem. Soc. 123 (2001) 11262-11272
-
(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
-
141
-
-
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 13 (2002) 3113-3121
-
(2002)
Eur. J. Biochem.
, vol.269
, Issue.13
, pp. 3113-3121
-
-
Knapp, M.J.1
Klinman, J.P.2
-
142
-
-
33751123245
-
Curve crossing formulation for proton transfer reactions in solution
-
Borgis D., and Hynes J.T. Curve crossing formulation for proton transfer reactions in solution. J. Phys. Chem. 100 (1996) 1118-1128
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 1118-1128
-
-
Borgis, D.1
Hynes, J.T.2
-
143
-
-
0041642741
-
Quantum corrections for rate constants of diabatic and adiabatic reactions in solutions
-
Warshel A., and Chu Z.T. Quantum corrections for rate constants of diabatic and adiabatic reactions in solutions. J. Chem. Phys. 93 (1990) 4003
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 4003
-
-
Warshel, A.1
Chu, Z.T.2
-
144
-
-
0033305793
-
Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis
-
Kuznetsov A.M., and Ulstrup J. Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis. Canad. J. Chem. Rev. Canad. Chim. 77 5-6 (1999) 1085-1096
-
(1999)
Canad. J. Chem. Rev. Canad. Chim.
, vol.77
, Issue.5-6
, pp. 1085-1096
-
-
Kuznetsov, A.M.1
Ulstrup, J.2
-
145
-
-
0345529841
-
What is so special about Arg 55 in the catalysis of cyclophilin A? Insights from hybrid QM/MM simulations
-
Li G.H., and Cui Q. What is so special about Arg 55 in the catalysis of cyclophilin A? Insights from hybrid QM/MM simulations. J. Am. Chem. Soc. 125 49 (2003) 15028-15038
-
(2003)
J. Am. Chem. Soc.
, vol.125
, Issue.49
, pp. 15028-15038
-
-
Li, G.H.1
Cui, Q.2
|