-
1
-
-
0037305748
-
Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
-
For some recent reviews, see, for example, (a) F. Neese, "Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties", Curr. Opin. 7, 125 (2003); (b) P.E.M. Siegbahn and M.R.A. Blomberg, "Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods", Chem. Rev. 100, 421 (2000); (c) P. Coppens, I. Novozhilova and A. Kovalevsky, "Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes", Chem. Rev. 102, 861 (2002); (d) U. Ryde, "Combined quantum and molecular mechanics calculations on metalloproteins", Curr. Opin. Chem. Biol. 7, 136 (2003); (e) D.B. Rorabacher, "Electron transfer by copper centers", Chem. Rev. 104, 651 (2004).
-
(2003)
Curr. Opin.
, vol.7
, pp. 125
-
-
Neese, F.1
-
2
-
-
0001363007
-
Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods
-
For some recent reviews, see, for example, (a) F. Neese, "Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties", Curr. Opin. 7, 125 (2003); (b) P.E.M. Siegbahn and M.R.A. Blomberg, "Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods", Chem. Rev. 100, 421 (2000); (c) P. Coppens, I. Novozhilova and A. Kovalevsky, "Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes", Chem. Rev. 102, 861 (2002); (d) U. Ryde, "Combined quantum and molecular mechanics calculations on metalloproteins", Curr. Opin. Chem. Biol. 7, 136 (2003); (e) D.B. Rorabacher, "Electron transfer by copper centers", Chem. Rev. 104, 651 (2004).
-
(2000)
Chem. Rev.
, vol.100
, pp. 421
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
-
3
-
-
0036525940
-
Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes
-
For some recent reviews, see, for example, (a) F. Neese, "Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties", Curr. Opin. 7, 125 (2003); (b) P.E.M. Siegbahn and M.R.A. Blomberg, "Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods", Chem. Rev. 100, 421 (2000); (c) P. Coppens, I. Novozhilova and A. Kovalevsky, "Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes", Chem. Rev. 102, 861 (2002); (d) U. Ryde, "Combined quantum and molecular mechanics calculations on metalloproteins", Curr. Opin. Chem. Biol. 7, 136 (2003); (e) D.B. Rorabacher, "Electron transfer by copper centers", Chem. Rev. 104, 651 (2004).
-
(2002)
Chem. Rev.
, vol.102
, pp. 861
-
-
Coppens, P.1
Novozhilova, I.2
Kovalevsky, A.3
-
4
-
-
0037304303
-
Combined quantum and molecular mechanics calculations on metalloproteins
-
For some recent reviews, see, for example, (a) F. Neese, "Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties", Curr. Opin. 7, 125 (2003); (b) P.E.M. Siegbahn and M.R.A. Blomberg, "Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods", Chem. Rev. 100, 421 (2000); (c) P. Coppens, I. Novozhilova and A. Kovalevsky, "Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes", Chem. Rev. 102, 861 (2002); (d) U. Ryde, "Combined quantum and molecular mechanics calculations on metalloproteins", Curr. Opin. Chem. Biol. 7, 136 (2003); (e) D.B. Rorabacher, "Electron transfer by copper centers", Chem. Rev. 104, 651 (2004).
-
(2003)
Curr. Opin. Chem. Biol.
, vol.7
, pp. 136
-
-
Ryde, U.1
-
5
-
-
1542334732
-
Electron transfer by copper centers
-
For some recent reviews, see, for example, (a) F. Neese, "Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties", Curr. Opin. 7, 125 (2003); (b) P.E.M. Siegbahn and M.R.A. Blomberg, "Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods", Chem. Rev. 100, 421 (2000); (c) P. Coppens, I. Novozhilova and A. Kovalevsky, "Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes", Chem. Rev. 102, 861 (2002); (d) U. Ryde, "Combined quantum and molecular mechanics calculations on metalloproteins", Curr. Opin. Chem. Biol. 7, 136 (2003); (e) D.B. Rorabacher, "Electron transfer by copper centers", Chem. Rev. 104, 651 (2004).
-
(2004)
Chem. Rev.
, vol.104
, pp. 651
-
-
Rorabacher, D.B.1
-
6
-
-
0037179998
-
Thermal stability of primary S-nitrosothiols: Roles of autocatalysis and structural effects and the rate of NO release
-
M. de Oliveira, S.M. Shishido, A.B. Seabra and N.H. Morgon, "Thermal stability of primary S-nitrosothiols: Roles of autocatalysis and structural effects and the rate of NO release", J. Phys. Chem. A 106, 8963 (2002).
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 8963
-
-
De Oliveira, M.1
Shishido, S.M.2
Seabra, A.B.3
Morgon, N.H.4
-
7
-
-
0034801315
-
NO affinities of S-nitrosothiols: A direct experimental and computational investigation of RS-NO bond dissociation energies
-
J.M. Lü, J.M. Wittbrodt, K. Wang, Z. Wen, B.H. Schlegel, P.G. Wang and J.P. Cheng, "NO affinities of S-nitrosothiols: A direct experimental and computational investigation of RS-NO bond dissociation energies", J. Am. Chem. Soc. 123, 2903 (2001).
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 2903
-
-
Lü, J.M.1
Wittbrodt, J.M.2
Wang, K.3
Wen, Z.4
Schlegel, B.H.5
Wang, P.G.6
Cheng, J.P.7
-
8
-
-
0030956929
-
(S)NO signals: Translocation, regulation and a consensus motif
-
J.S. Stamler, E.J. Toone, S.A. Lipton and N.J. Sucher, "(S)NO signals: Translocation, regulation and a consensus motif" ,Neuron 18, 691 (1997).
-
(1997)
Neuron
, vol.18
, pp. 691
-
-
Stamler, J.S.1
Toone, E.J.2
Lipton, S.A.3
Sucher, N.J.4
-
9
-
-
0032813952
-
S-nitrosylation of proteins
-
M.C. Broillet, "S-nitrosylation of proteins", Cell. Mol. Life Sci. 55, 1036 (1999).
-
(1999)
Cell. Mol. Life Sci.
, vol.55
, pp. 1036
-
-
Broillet, M.C.1
-
10
-
-
0032921250
-
Nitric oxide and thiol groups
-
B. Gaston, "Nitric oxide and thiol groups", Biochem. Biophys. Acta 1411, 323 (1999).
-
(1999)
Biochem. Biophys. Acta
, vol.1411
, pp. 323
-
-
Gaston, B.1
-
11
-
-
0033912001
-
New chemical and biological aspects of S-nitrosothiols
-
K. Wang, W. Zhang, Y.-C. Hou, M. Xian, X.-C. Chen, J.-P. Cheng and P.G. Wang, "New chemical and biological aspects of S-nitrosothiols", Curr. Med. Chem. 7, 821 (2000).
-
(2000)
Curr. Med. Chem.
, vol.7
, pp. 821
-
-
Wang, K.1
Zhang, W.2
Hou, Y.-C.3
Xian, M.4
Chen, X.-C.5
Cheng, J.-P.6
Wang, P.G.7
-
12
-
-
0031570736
-
Chemistry, analysis and biological roles of S-nitrosothiols
-
A.R. Butler and P. Rhodes, "Chemistry, analysis and biological roles of S-nitrosothiols", Anal. Biochem. 249, 1 (1997).
-
(1997)
Anal. Biochem.
, vol.249
, pp. 1
-
-
Butler, A.R.1
Rhodes, P.2
-
13
-
-
0032758940
-
The chemistry of S-Nitrosothiols
-
D.L.H. Williams, "The chemistry of S-Nitrosothiols", Acc. Chem. Res. 32, 869 (1999).
-
(1999)
Acc. Chem. Res.
, vol.32
, pp. 869
-
-
Williams, D.L.H.1
-
14
-
-
0035555992
-
S-nitrosothiols: Materials, reactivity and mechanisms
-
K. Szacilowski and Z. Stasicka, "S-nitrosothiols: materials, reactivity and mechanisms", Prog. React. Kinet. Mech. 26, 1 (2000).
-
(2000)
Prog. React. Kinet. Mech.
, vol.26
, pp. 1
-
-
Szacilowski, K.1
Stasicka, Z.2
-
15
-
-
0034558288
-
Chemical and biochemical aspects of thionitrite
-
K. Fujimori and T. Nakajima, "Chemical and biochemical aspects of thionitrite", Rev. Heteroat. Chem. 22, 181 (2000).
-
(2000)
Rev. Heteroat. Chem.
, vol.22
, pp. 181
-
-
Fujimori, K.1
Nakajima, T.2
-
16
-
-
13144256744
-
Stability of S-nitrosothiols in presence of copper, zinc-superoxide dismutase
-
D. Jourd'heuil, F.S. Laroux, A.M. Miles, D.A. Wink and M.B. Grisham, "Stability of S-nitrosothiols in presence of copper, zinc-superoxide dismutase", Methods in Enzymol. 301, 220 (1999).
-
(1999)
Methods in Enzymol.
, vol.301
, pp. 220
-
-
Jourd'heuil, D.1
Laroux, F.S.2
Miles, A.M.3
Wink, D.A.4
Grisham, M.B.5
-
17
-
-
0037465761
-
Mechanism of S-nitrosation of recombinant human brain calbindin D28K
-
L. Tao and A.M. English, "Mechanism of S-nitrosation of recombinant human brain calbindin D28K", Biochemistry 42, 3326 (2003).
-
(2003)
Biochemistry
, vol.42
, pp. 3326
-
-
Tao, L.1
English, A.M.2
-
18
-
-
0036525943
-
Nitric oxide donors: Chemical activities and biological applications
-
P.G. Wang, M. Xian, X. Tang, X. Wu, Z. Wen, T. Cai and A.J. Janczuk, "Nitric oxide donors: chemical activities and biological applications", Chem. Rev. 102, 1091 (2002).
-
(2002)
Chem. Rev.
, vol.102
, pp. 1091
-
-
Wang, P.G.1
Xian, M.2
Tang, X.3
Wu, X.4
Wen, Z.5
Cai, T.6
Janczuk, A.J.7
-
19
-
-
0032618784
-
Nitric oxide: Physiological roles, biosynthesis and medical uses
-
D.R. Adams, M. Brockwicz-Lewinski and A.R. Butler, "Nitric oxide: physiological roles, biosynthesis and medical uses", Prog. Chem. Org. Nat. Prod. 76, 1 (1999).
-
(1999)
Prog. Chem. Org. Nat. Prod.
, vol.76
, pp. 1
-
-
Adams, D.R.1
Brockwicz-Lewinski, M.2
Butler, A.R.3
-
23
-
-
0031876084
-
+) with glycine in the gas phase: A theoretical study
-
+) with glycine in the gas phase: a theoretical study", Chem. Eur. J. 4, 1561 (1998).
-
(1998)
Chem. Eur. J.
, vol.4
, pp. 1561
-
-
Hoyau, S.1
Ohanessian, G.2
-
24
-
-
0037020631
-
+
-
+ complexes generated by electrospray ionization", Int. J. Mass Spectrom. 219, 729 (2002).
-
(2002)
Inorg. Chem.
, vol.41
, pp. 5882
-
-
Koszinowski, K.1
Schroder, B.2
Schwarz, H.3
Holthausen, M.C.4
Sauer, J.5
Koizumi, H.6
Armentrout, P.B.7
-
26
-
-
0037149766
-
+ in the gas phase
-
+ in the gas phase. An experimental and theoretical study", J. Phys. Chem. A 106, 9359 (2002).
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 2641
-
-
Alcamí, M.1
Luna, A.2
Mó, O.3
Yáñez, M.4
Boutreau, L.5
Tortajada, J.6
-
27
-
-
0032503577
-
+ reactions in the gas phase
-
+ in the gas phase. An experimental and theoretical study", J. Phys. Chem. A 106, 9359 (2002).
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 5411
-
-
Luna, A.1
Amekraz, B.2
Tortajada, J.3
Morizur, J.P.4
Alcamí, M.5
Mó, O.6
Yáñez, M.7
-
28
-
-
0034643407
-
+ in the gas phase: An experimental and theoretical study
-
+ in the gas phase. An experimental and theoretical study", J. Phys. Chem. A 106, 9359 (2002).
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 3132
-
-
Luna, A.1
Amekraz, B.2
Morizur, J.P.3
Tortajada, J.4
Alcamí, M.5
Mó, O.6
Yáñez, M.7
-
29
-
-
0037058106
-
+ in the gas phase. An experimental and theoretical study
-
+ in the gas phase. An experimental and theoretical study", J. Phys. Chem. A 106, 9359 (2002).
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 9359
-
-
Boutreau, L.1
Toulhoat, P.2
Tortajada, J.3
Luna, A.4
Mó, O.5
Yáñez, M.6
-
33
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA, USA
-
(a) M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr, R E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98, Gaussian, Inc., Pittsburgh, PA, USA (2001);
-
(2001)
Gaussian 98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Salvador, P.30
Dannenberg, J.J.31
Malick, D.K.32
Rabuck, A.D.33
Raghavachari, K.34
Foresman, J.B.35
Cioslowski, J.36
Ortiz, J.V.37
Baboul, A.G.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Gomperts, R.44
Martin, R.L.45
Fox, D.J.46
Keith, T.47
Al-Laham, M.A.48
Peng, C.Y.49
Nanayakkara, A.50
Challacombe, M.51
Gill, P.M.W.52
Johnson, B.53
Chen, W.54
Wong, M.W.55
Andres, J.L.56
Gonzalez, C.57
Head-Gordon, M.58
Replogle, E.S.59
Pople, J.A.60
more..
-
34
-
-
0038626673
-
-
Gaussian Inc., Pittsburgh, PA, USA
-
(b) M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A.J. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Kiene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T.A. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian 03. Gaussian Inc., Pittsburgh, PA, USA (2003).
-
(2003)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.A.J.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Kiene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.A.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.G.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
35
-
-
34250817103
-
A new mixing of Hartree-Fock and local density-functional theories
-
A.D. Becke, "A new mixing of Hartree-Fock and local density-functional theories", J. Chem. Phys. 98, 1372 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
36
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
P.J. Stephens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, "Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields", J. Phys. Chem. 98, 11623 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
37
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
J.P. Perdew, "Density-functional approximation for the correlation energy of the inhomogeneous electron gas", Phys. Rev. B 33, 8822 (1986).
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
38
-
-
4043083704
-
-
Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas [Phys. Rev. B 33, 8822 (1986)]
-
J.P. Perdew, "Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas [Phys. Rev. B 33, 8822 (1986)]", Phys. Rev. B 34, 7406 (1986).
-
(1986)
Phys. Rev. B
, vol.34
, pp. 7406
-
-
Perdew, J.P.1
-
39
-
-
0344272364
-
An assessment of theoretical methods for the calculation of accurate structures and S-N bond dissociation energies of S-nitrosothiols (RSNOs)
-
C. Baciu and J.W. Gauld, "An assessment of theoretical methods for the calculation of accurate structures and S-N bond dissociation energies of S-nitrosothiols (RSNOs)", J. Phys. Chem. A 107, 9946 (2003).
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9946
-
-
Baciu, C.1
Gauld, J.W.2
-
41
-
-
0003764465
-
-
John Wiley & Sons, Inc., New York, USA
-
B.E. Douglas, D.H. McDaniel and J.J. Alexander, Concepts and Models of Inorganic Chemistry, 2nd Edn. John Wiley & Sons, Inc., New York, USA, p. 274 (1983).
-
(1983)
Concepts and Models of Inorganic Chemistry, 2nd Edn.
, pp. 274
-
-
Douglas, B.E.1
McDaniel, D.H.2
Alexander, J.J.3
|