-
1
-
-
4644275807
-
Mechanism of oxidation reactions catalyzed by cytochrome P450 enzymes
-
Meunier, B.; de Visser, S.P.; Shaik, S. Mechanism of oxidation reactions catalyzed by cytochrome P450 enzymes. Chem. Rev. 2004, 104, 3947-3980.
-
(2004)
Chem. Rev.
, vol.104
, pp. 3947-3980
-
-
Meunier, B.1
De Visser, S.P.2
Shaik, S.3
-
2
-
-
0001045385
-
A new cytochrome in liver microsomes
-
Omura, T.; Sato, R. A new cytochrome in liver microsomes. J. Biol. Chem. 1962, 237, PC1375-PC1376.
-
(1962)
J. Biol. Chem.
, vol.237
-
-
Omura, T.1
Sato, R.2
-
3
-
-
21844434930
-
Structure and chemistry of cytochrome P450
-
Denisov, I.G.; Makris, T.M.; Sligar, S.G.; Schlichting, I. Structure and chemistry of cytochrome P450. Chem. Rev. 2005, 105, 2253-2278.
-
(2005)
Chem. Rev.
, vol.105
, pp. 2253-2278
-
-
Denisov, I.G.1
Makris, T.M.2
Sligar, S.G.3
Schlichting, I.4
-
4
-
-
27544483600
-
Thirty years of microbial P450 monooxygenase research: Peroxo-heme intermediates-The central bus station in heme oxygenase catalysis
-
Sligar, S.G.; Makris, T.M.; Denisov, I.G. Thirty years of microbial P450 monooxygenase research: peroxo-heme intermediates-The central bus station in heme oxygenase catalysis. Biochem. Biophys. Res. Commun. 2005, 338, 346-354.
-
(2005)
Biochem. Biophys. Res. Commun.
, vol.338
, pp. 346-354
-
-
Sligar, S.G.1
Makris, T.M.2
Denisov, I.G.3
-
5
-
-
33645875048
-
High-valent iron in chemical and biological oxidations
-
Groves, J.T. High-valent iron in chemical and biological oxidations. J. Inorg. Biochem. 2006, 100, 434-447.
-
(2006)
J. Inorg. Biochem.
, vol.100
, pp. 434-447
-
-
Groves, J.T.1
-
6
-
-
0034088779
-
The catalytic pathway of cytochrome P450cam at atomic resolution
-
Schlichting, I.; Berendzen, J.; Chu, K.; Stock, A.M.; Maves, S.A.; Benson, D.E.; Sweet, R.M.; Ringe, D.; Petsko, G.A.; Sligar, S.G. The catalytic pathway of cytochrome P450cam at atomic resolution. Science 2000, 287, 1615-1622.
-
(2000)
Science
, vol.287
, pp. 1615-1622
-
-
Schlichting, I.1
Berendzen, J.2
Chu, K.3
Stock, A.M.4
Maves, S.A.5
Benson, D.E.6
Sweet, R.M.7
Ringe, D.8
Petsko, G.A.9
Sligar, S.G.10
-
7
-
-
12144287949
-
Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: Theory supports a two-state rebound mechanism
-
Schöneboom, J.C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W. Quantum mechanical/molecular mechanical investigation of the mechanism Of C-H hydroxylation of camphor by cytochrome P450cam: Theory supports a two-state rebound mechanism. J. Am. Chem. Soc. 2004, 126, 4017-4034.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 4017-4034
-
-
Schöneboom, J.C.1
Cohen, S.2
Lin, H.3
Shaik, S.4
Thiel, W.5
-
8
-
-
0038472409
-
Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450
-
Guallar, V.; Baik, M.-H.; Lippard, S.J.; Friesner, R.A. Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450. Proc. Natl. Acad. Sci. USA 2003, 100, 6998-7002.
-
(2003)
Proc. Natl. Acad. Sci. USA
, vol.100
, pp. 6998-7002
-
-
Guallar, V.1
Baik, M.-H.2
Lippard, S.J.3
Friesner, R.A.4
-
9
-
-
3142761726
-
Cytochrome P450CAM enzymatic catalysis cycle: A quantum mechanics/molecular mechanics study
-
Guallar, V.; Friesner, R.A. Cytochrome P450CAM enzymatic catalysis cycle: A quantum mechanics/molecular mechanics study. J. Am. Chem. Soc. 2004, 126, 8501-8508.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 8501-8508
-
-
Guallar, V.1
Friesner, R.A.2
-
10
-
-
33645452758
-
The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: A QM/MM study
-
Altun, A.; Guallar, V.; Friesner, R.A.; Shaik, S.; Thiel, W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: A QM/MM study. J. Am. Chem. Soc. 2006, 128, 3924-3925.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 3924-3925
-
-
Altun, A.1
Guallar, V.2
Friesner, R.A.3
Shaik, S.4
Thiel, W.5
-
11
-
-
79953690335
-
Water as biocatalyst in cytochrome P450
-
Kumar, D.; Altun, A.; Shaik, S.; Thiel, W. Water as biocatalyst in cytochrome P450. Faraday Discuss 2011, 148, 373-383.
-
(2011)
Faraday Discuss
, vol.148
, pp. 373-383
-
-
Kumar, D.1
Altun, A.2
Shaik, S.3
Thiel, W.4
-
12
-
-
84865687766
-
Energy Decomposition Analysis of the protein environmental effect: The case of cytochrome P450cam compound i
-
Hirao, H. Energy Decomposition Analysis of the protein environmental effect: The case of cytochrome P450cam compound I. Chem. Lett. 2011, 40, 1179-1181.
-
(2011)
Chem. Lett.
, vol.40
, pp. 1179-1181
-
-
Hirao, H.1
-
14
-
-
67650463388
-
Energy decomposition analysis of covalent bonds and intermolecular interactions
-
Su, P.; Li, H. Energy decomposition analysis of covalent bonds and intermolecular interactions. J.Chem. Phys. 2009, 131, 014102.
-
(2009)
J.Chem. Phys.
, vol.131
, pp. 014102
-
-
Su, P.1
Li, H.2
-
15
-
-
28844492655
-
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent densityfunctional calculations
-
Misquitta, A.J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent densityfunctional calculations. J. Chem. Phys. 2005, 123, 214103.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 214103
-
-
Misquitta, A.J.1
Podeszwa, R.2
Jeziorski, B.3
Szalewicz, K.4
-
16
-
-
8344254548
-
Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor-acceptor interactions
-
Glendening, E.D.; Streitwieser, A. natural energy decomposition analysis: an energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor-acceptor interactions. J. Chem. Phys. 1994, 100, 2900-2909.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2900-2909
-
-
Glendening, E.D.1
Streitwieser, A.2
-
18
-
-
84987133653
-
A new energy decomposition scheme for molecular interactions within the hartree-fock approximation
-
Kitaura, K.; Morokuma, K. A new energy decomposition scheme for molecular interactions within the hartree-fock approximation. Int. J. Quantum Chem. 1976, 10, 325-340.
-
(1976)
Int. J. Quantum Chem.
, vol.10
, pp. 325-340
-
-
Kitaura, K.1
Morokuma, K.2
-
19
-
-
33845560210
-
A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method
-
Ziegler, T.; Rauk, A. A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method. Inorg. Chem. 1979, 18, 1558-1565.
-
(1979)
Inorg. Chem.
, vol.18
, pp. 1558-1565
-
-
Ziegler, T.1
Rauk, A.2
-
20
-
-
33845561299
-
Carbon Monoxide, Carbon Monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as σ donors and π acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method
-
Ziegler, T.; Rauk, A. Carbon Monoxide, Carbon Monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as σ donors and π acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method. Inorg. Chem. 1979, 18, 1755-1759.
-
(1979)
Inorg. Chem.
, vol.18
, pp. 1755-1759
-
-
Ziegler, T.1
Rauk, A.2
-
21
-
-
0037943839
-
Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer
-
Stevens, W.J.; Fink, W.H. Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer. Chem. Phys. Lett. 1987, 1, 15-22.
-
(1987)
Chem. Phys. Lett.
, vol.1
, pp. 15-22
-
-
Stevens, W.J.1
Fink, W.H.2
-
22
-
-
0000110457
-
Energy decoposition analysis of intermolecular interactions using a block-localized wavefunction approach
-
Mo, Y.R.; Gao, J.L.; Peyerimhoff, S.D. Energy decoposition analysis of intermolecular interactions using a block-localized wavefunction approach. J. Chem. Phys. 2000, 112, 5530-5538.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 5530-5538
-
-
Mo, Y.R.1
Gao, J.L.2
Peyerimhoff, S.D.3
-
23
-
-
34447292341
-
Reactive Bond Orbitals: A localized resonance-structure approach to charge transfer
-
Hirao, H. Reactive Bond Orbitals: A localized resonance-structure approach to charge transfer. Chem. Phys. Lett. 2007, 443, 141-146.
-
(2007)
Chem. Phys. Lett.
, vol.443
, pp. 141-146
-
-
Hirao, H.1
-
24
-
-
34848820892
-
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
-
Khaliullin, R.Z.; Cobar, E.A.; Lochan, R.C.; Bell, A.T.; Head-Gordon, M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. J. Phys. Chem. A 2007, 111, 8753-8765.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 8753-8765
-
-
Khaliullin, R.Z.1
Cobar, E.A.2
Lochan, R.C.3
Bell, A.T.4
Head-Gordon, M.5
-
25
-
-
80053094606
-
The effects of protein environment and dispersion on the formation of ferric-superoxide species in myo-inositol oxygenase (MIOX): A combined ONIOM(DFT:MM) and energy decomposition analysis
-
Hirao, H. The effects of protein environment and dispersion on the formation of ferric-superoxide species in myo-inositol oxygenase (MIOX): A combined ONIOM(DFT:MM) and energy decomposition analysis. J. Phys. Chem. B 2011, 115, 11278-11285.
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 11278-11285
-
-
Hirao, H.1
-
26
-
-
2942748358
-
The resting state of P450cam: A QM/MM Study
-
Schöneboom, J.; Thiel, W. The resting state of P450cam: A QM/MM Study. J. Phys. Chem. B 2004, 108, 7468-7478.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 7468-7478
-
-
Schöneboom, J.1
Thiel, W.2
-
27
-
-
0003631066
-
-
Ortiz de Montellano, P.R., Ed.; Kluwer Academic/Plenum Publishers: New York, NY, USA
-
Ortiz de Montellano, P.R. Cytochrome P450: Structure, Mechanism, and Biochemistry, 3rd ed.; Ortiz de Montellano, P.R., Ed.; Kluwer Academic/Plenum Publishers: New York, NY, USA, 2005.
-
(2005)
Cytochrome P450: Structure, Mechanism, and Biochemistry, 3rd Ed.
-
-
Ortiz De Montellano, P.R.1
-
28
-
-
79952130294
-
-
Gaussian, Inc.: Wallingford, CT, USA
-
Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; et al. Gaussian 09, Revision B.01; Gaussian, Inc.: Wallingford, CT, USA, 2010.
-
(2010)
Gaussian 09, Revision B.01
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
29
-
-
84885142464
-
-
Dykstra, C.E., Frenking, K.S., Scuseria, G.E., Eds.; Elsevier: Amsterdam, The Netherlands
-
Gordon, M.S.; Schmidt, M.W. Theory and Applications of Computational Chemistry; Dykstra, C.E., Frenking, K.S., Scuseria, G.E., Eds.; Elsevier: Amsterdam, The Netherlands, 2005.
-
(2005)
Theory and Applications of Computational Chemistry
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
30
-
-
84893169025
-
General atomic and molecular electronic structure system
-
Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Elbert, S.T.; Gordon, M.S.; Jensen, J.H.; Koseki, S.; Matsunaga, N.; Nguyen, K.A.; Su, S.; et al. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14, 1347-1363.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
-
31
-
-
0032221816
-
Towards an Order-N DFT method
-
Fonseca Guerra, C.; Snijders, J.G.; te Velde, G.; Baerends, E.J. Towards an Order-N DFT method. Theor. Chem. Acc. 1998, 99, 391-403.
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 391-403
-
-
Fonseca Guerra, C.1
Snijders, J.G.2
Te Velde, G.3
Baerends, E.J.4
-
32
-
-
20644438873
-
Chemistry with ADF
-
Te Velde, G.; Bickelhaupt, F.M.; Baerends, E.J.; Fonseca Guerra, C.; van Gisbergen, S.J.A.; Snijders, J.G.; Ziegler, T. Chemistry with ADF. J. Comput. Chem. 2001, 22, 931-967.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
33
-
-
0029878720
-
VMD-Visual molecular dynamics
-
Humphrey, W.; Dalke, A.; Schulten, K. VMD-Visual molecular dynamics. J. Mol. Graph. 1996, 14, 33-38.
-
(1996)
J. Mol. Graph.
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
|