-
1
-
-
0542365212
-
Active-site properties of the blue copper proteins
-
Sykes AG. Active-site properties of the blue copper proteins. Adv Inorg Chem 1990;36:377-408.
-
(1990)
Adv Inorg Chem
, vol.36
, pp. 377-408
-
-
Sykes, A.G.1
-
2
-
-
0026411154
-
Copper protein structures
-
Adman ET. Copper protein structures. Adv Protein Chem 1991;42: 145-197.
-
(1991)
Adv Protein Chem
, vol.42
, pp. 145-197
-
-
Adman, E.T.1
-
3
-
-
0014251790
-
Metalloenzymes: The entatic nature of their active sites
-
Vallee BL, Williams RJP. Metalloenzymes: the entatic nature of their active sites. Proc Natl Acad Sci USA 1968;59:498-505.
-
(1968)
Proc Natl Acad Sci USA
, vol.59
, pp. 498-505
-
-
Vallee, B.L.1
Williams, R.J.P.2
-
4
-
-
0028822917
-
Energised (entatic) states of groups and of secondary structures in proteins and metalloproteins
-
Williams RJP. Energised (entatic) states of groups and of secondary structures in proteins and metalloproteins. Eur J Biochem 1995;234:363-381.
-
(1995)
Eur J Biochem
, vol.234
, pp. 363-381
-
-
Williams, R.J.P.1
-
5
-
-
4243375336
-
On the relationship between protein-forced ligand fields and the properties of blue-copper centers
-
Gray HB, Malmström BG. On the relationship between protein-forced ligand fields and the properties of blue-copper centers. Comments Inorg Chem 1983;2:203-209.
-
(1983)
Comments Inorg Chem
, vol.2
, pp. 203-209
-
-
Gray, H.B.1
Malmström, B.G.2
-
6
-
-
0027998885
-
Rack-induced bonding in blue-copper proteins
-
Malmström BG. Rack-induced bonding in blue-copper proteins. Eur J Biochem 1994;223:207-216.
-
(1994)
Eur J Biochem
, vol.223
, pp. 207-216
-
-
Malmström, B.G.1
-
7
-
-
0029274711
-
Electronic structure of the reduced blue copper active site: Contributions to reduction potentials and geometry
-
Guckert JA, Lowery MD, Solomon EI. Electronic structure of the reduced blue copper active site: contributions to reduction potentials and geometry. J Am Chem Soc 1995;117:2817-2844.
-
(1995)
J Am Chem Soc
, vol.117
, pp. 2817-2844
-
-
Guckert, J.A.1
Lowery, M.D.2
Solomon, E.I.3
-
8
-
-
0030606884
-
The cupric geometry of blue copper proteins is not strained
-
Ryde U, Olsson MHM, Pierloot K, Roos BO. The cupric geometry of blue copper proteins is not strained. J Mol Biol 1996;261:586-596.
-
(1996)
J Mol Biol
, vol.261
, pp. 586-596
-
-
Ryde, U.1
Olsson, M.H.M.2
Pierloot, K.3
Roos, B.O.4
-
9
-
-
0031944196
-
On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins
-
Olsson MHM, Ryde U, Roos BO, Pierloot K. On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins. J Biol Inorg Chem 1998;3:109-125.
-
(1998)
J Biol Inorg Chem
, vol.3
, pp. 109-125
-
-
Olsson, M.H.M.1
Ryde, U.2
Roos, B.O.3
Pierloot, K.4
-
10
-
-
0032561819
-
On the relation between the structure and spectroscopic properties of blue copper proteins
-
Pierloot K, De Kerpel JOA, Ryde U, Olsson MHM, Roos BO. On the relation between the structure and spectroscopic properties of blue copper proteins. J Am Chem Soc 1998;120:13156-13166.
-
(1998)
J Am Chem Soc
, vol.120
, pp. 13156-13166
-
-
Pierloot, K.1
De Kerpel, J.O.A.2
Ryde, U.3
Olsson, M.H.M.4
Roos, B.O.5
-
11
-
-
0029794252
-
Electronic structure of the perturbed blue copper site in nitrite reductase: Spectroscopic properties, bonding, and implications for the entatic/rack state
-
LaCroix LB, Shadle SE, Wang Y, et al. Electronic structure of the perturbed blue copper site in nitrite reductase: spectroscopic properties, bonding, and implications for the entatic/rack state. J Am Chem Soc 1996;118:7755-7768.
-
(1996)
J Am Chem Soc
, vol.118
, pp. 7755-7768
-
-
LaCroix, L.B.1
Shadle, S.E.2
Wang, Y.3
-
12
-
-
0011509370
-
Structural and functional aspects of metal sites in biology
-
Holm RH, Kennepohl P, Solomon EI. Structural and functional aspects of metal sites in biology. Chem Rev 1996;96:2239-2314.
-
(1996)
Chem Rev
, vol.96
, pp. 2239-2314
-
-
Holm, R.H.1
Kennepohl, P.2
Solomon, E.I.3
-
13
-
-
0004133516
-
-
Pittsburgh: Gaussian, Inc.
-
Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 94, revision D.1. Pittsburgh: Gaussian, Inc.; 1995.
-
(1995)
Gaussian 94, Revision D.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
14
-
-
26344435738
-
Fully optimized contracted gaussian basis set for atoms Li to Kr
-
Schäfer A, Horn H, Ahlrichs R. Fully optimized contracted gaussian basis set for atoms Li to Kr. J Chem Phys 1992;97:2571-2577.
-
(1992)
J Chem Phys
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
16
-
-
36448998619
-
Second-order perturbation theory with a complete active space self-consistent field reference function
-
Andersson K, Malmqvist P-Å, Roos BO. Second-order perturbation theory with a complete active space self-consistent field reference function. J Chem Phys 1992;96:1218-1226.
-
(1992)
J Chem Phys
, vol.96
, pp. 1218-1226
-
-
Andersson, K.1
Malmqvist, P.-Å.2
Roos, B.O.3
-
17
-
-
0038910690
-
Density matrix averaged atomic narural orbital (ANO) basis sets for correlated molecular wave functions. IV. Medium size basis sets for the atoms H-Kr
-
Pierloot K, Dumez B, Widmark P-O, Roos BO. Density matrix averaged atomic narural orbital (ANO) basis sets for correlated molecular wave functions. IV. Medium size basis sets for the atoms H-Kr. Theor Chim Acta 1995;90:87-114.
-
(1995)
Theor Chim Acta
, vol.90
, pp. 87-114
-
-
Pierloot, K.1
Dumez, B.2
Widmark, P.-O.3
Roos, B.O.4
-
20
-
-
0029011701
-
A second generation force field for the simulation of proteins and nucleic acids
-
Cornell WD, Cieplak P, Bayly CI, et al. A second generation force field for the simulation of proteins and nucleic acids. J Am Chem Soc 1995;117:5179-5197.
-
(1995)
J Am Chem Soc
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
-
21
-
-
0024441723
-
Superoxide dismutase: Fluctuations in the structure and solvation of the active site channel studied by molecular dynamics simulation
-
Shen J, Subramaniam S, Wong CF, McCammon JA. Superoxide dismutase: fluctuations in the structure and solvation of the active site channel studied by molecular dynamics simulation. Biopolymers 1990;28:2085-2096.
-
(1990)
Biopolymers
, vol.28
, pp. 2085-2096
-
-
Shen, J.1
Subramaniam, S.2
Wong, C.F.3
McCammon, J.A.4
-
22
-
-
84986519281
-
Partial electronstatic charges for the active center of Cu, Zn superoxide dismutase
-
Shen J, Wong CF, Subramaniam S, Albright TA, McCammon JA. Partial electronstatic charges for the active center of Cu, Zn superoxide dismutase. J Comput Chem 1990;11:346-350.
-
(1990)
J Comput Chem
, vol.11
, pp. 346-350
-
-
Shen, J.1
Wong, C.F.2
Subramaniam, S.3
Albright, T.A.4
McCammon, J.A.5
-
23
-
-
0026338266
-
Three-dimensional model for stellacyanin, a blue copper-protein
-
Fields BA, Guss JM, Freeman HC. Three-dimensional model for stellacyanin, a blue copper-protein. J Mol Biol 1991;222:1053-1065.
-
(1991)
J Mol Biol
, vol.222
, pp. 1053-1065
-
-
Fields, B.A.1
Guss, J.M.2
Freeman, H.C.3
-
24
-
-
0026675574
-
Molecular dynamics studies on superoxide dismutase and its mutants: The structural and functional role of Arg 143
-
Banci L, Carloni P, La Penna G, Orioli PL. Molecular dynamics studies on superoxide dismutase and its mutants: the structural and functional role of Arg 143. J Am Chem Soc 1992;114:6994-7001.
-
(1992)
J Am Chem Soc
, vol.114
, pp. 6994-7001
-
-
Banci, L.1
Carloni, P.2
La Penna, G.3
Orioli, P.L.4
-
25
-
-
0030254837
-
Dimer asymmetry in superoxide dismutase studied by molecular dynamics simulation
-
Falconi M, Gallimbeni R, Paci E. Dimer asymmetry in superoxide dismutase studied by molecular dynamics simulation. J Comput Aided Mol Des 1996;10:490-498.
-
(1996)
J Comput Aided Mol Des
, vol.10
, pp. 490-498
-
-
Falconi, M.1
Gallimbeni, R.2
Paci, E.3
-
26
-
-
0009857680
-
Molecular dynamics of copper plastocyanin: Simulations of structure and dynamics as a function of hydration
-
Wang CX, Bizzarri AR, Xu YW, Cannistraro S. Molecular dynamics of copper plastocyanin: simulations of structure and dynamics as a function of hydration. Chem Phys 1994;183:155-166.
-
(1994)
Chem Phys
, vol.183
, pp. 155-166
-
-
Wang, C.X.1
Bizzarri, A.R.2
Xu, Y.W.3
Cannistraro, S.4
-
27
-
-
0031206226
-
Development of a force field for some copper(II) schiff-base complexes
-
Subramanian V, Shankaranarayanan C, Nair BU, Kanthimathi M, Manickkavachagam R, Ramasami T. Development of a force field for some copper(II) Schiff-base complexes. Chem Phys Lett 1997;274:275-280.
-
(1997)
Chem Phys Lett
, vol.274
, pp. 275-280
-
-
Subramanian, V.1
Shankaranarayanan, C.2
Nair, B.U.3
Kanthimathi, M.4
Manickkavachagam, R.5
Ramasami, T.6
-
28
-
-
0031030068
-
Classical molecular dynamics simulation of the photoinduced electron transfer dynamics of plastocyanin
-
Ungar LW, Scherer NF, Voth GA. Classical molecular dynamics simulation of the photoinduced electron transfer dynamics of plastocyanin. Biophys J 1997;72:5-17.
-
(1997)
Biophys J
, vol.72
, pp. 5-17
-
-
Ungar, L.W.1
Scherer, N.F.2
Voth, G.A.3
-
29
-
-
84986492477
-
Atomic charges derived from semiempirical methods
-
Besler BH, Merz KM, Kollman PA. Atomic charges derived from semiempirical methods. J Comput Chem 1990;11:431-439.
-
(1990)
J Comput Chem
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
30
-
-
0000580222
-
Accuracy and precision in protein crystal structure analysis: Restrained least-squares refinement of the crystal structure of poplar plastocyanin at 1.33 Å resolution
-
Guss JM, Bartunik HD, Freeman HC. Accuracy and precision in protein crystal structure analysis: restrained least-squares refinement of the crystal structure of poplar plastocyanin at 1.33 Å resolution. Acta Crystallogr 1992;B48:790-807.
-
(1992)
Acta Crystallogr
, vol.B48
, pp. 790-807
-
-
Guss, J.M.1
Bartunik, H.D.2
Freeman, H.C.3
-
33
-
-
0028815118
-
Molecular dynamics simulations of alcohol dehydrogenase with a four-or five-coordinate catalytic zinc ion
-
Ryde U. Molecular dynamics simulations of alcohol dehydrogenase with a four-or five-coordinate catalytic zinc ion. Proteins 1995;21:40-56.
-
(1995)
Proteins
, vol.21
, pp. 40-56
-
-
Ryde, U.1
-
34
-
-
4243539377
-
Electronic structure calculations on workstation computers: The program system TURBOMOLE
-
Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C. Electronic structure calculations on workstation computers: the program system TURBOMOLE. Chem Phys Lett 1989;162:165-169.
-
(1989)
Chem Phys Lett
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
35
-
-
0001881516
-
Calculations of intramolecular force fields from second-derivative tensors
-
Seminario JM. Calculations of intramolecular force fields from second-derivative tensors. Int J Quantum Chem Quantum Chem Symp 1996;30:59-65.
-
(1996)
Int J Quantum Chem Quantum Chem Symp
, vol.30
, pp. 59-65
-
-
Seminario, J.M.1
-
36
-
-
0026035371
-
2 binding to human carbonic anhydrase II
-
2 binding to human carbonic anhydrase II. J Am Chem Soc 1991;113:406-411.
-
(1991)
J Am Chem Soc
, vol.113
, pp. 406-411
-
-
Merz, K.M.1
-
37
-
-
84986506369
-
Long range nonbonded attractive constants for some charged atoms
-
Bartolotti LJ, Pedersen LG, Charifson PS. Long range nonbonded attractive constants for some charged atoms. J Comput Chem 1991;12:1125-1128.
-
(1991)
J Comput Chem
, vol.12
, pp. 1125-1128
-
-
Bartolotti, L.J.1
Pedersen, L.G.2
Charifson, P.S.3
-
38
-
-
0024578173
-
Free energy via molecular simulation: Applications to chemical and biochemical systems
-
Beveridge DL, Di Capua FM. Free energy via molecular simulation: applications to chemical and biochemical systems. Annu Rev Biophys Biophys. Chem 1989;18:431-492.
-
(1989)
Annu Rev Biophys Biophys. Chem
, vol.18
, pp. 431-492
-
-
Beveridge, D.L.1
Di Capua, F.M.2
-
39
-
-
0000695598
-
Free energy from simulations
-
McCammon JA. Free energy from simulations. Curr Opin Struct Biol 1991;1:196-200.
-
(1991)
Curr Opin Struct Biol
, vol.1
, pp. 196-200
-
-
McCammon, J.A.1
-
40
-
-
0000433021
-
A new method for carrying out free energy perturbation calculations: Dynamically modified windows
-
Pearlman DA, Kollman PA. A new method for carrying out free energy perturbation calculations: dynamically modified windows. J Chem Phys 1989;90:2460-2470.
-
(1989)
J Chem Phys
, vol.90
, pp. 2460-2470
-
-
Pearlman, D.A.1
Kollman, P.A.2
-
41
-
-
0000288328
-
Theoretical study of the structural and spectroscopic properties of stellacyanin
-
De Kerpel JOA, Pierloot K, Ryde U, Roos BO. Theoretical study of the structural and spectroscopic properties of stellacyanin. J Phys Chem B 1998;102:4638-4647.
-
(1998)
J Phys Chem B
, vol.102
, pp. 4638-4647
-
-
De Kerpel, J.O.A.1
Pierloot, K.2
Ryde, U.3
Roos, B.O.4
-
43
-
-
0027914978
-
Electronic structure contributions to function in bioinorganic chemistry
-
Solomon EI, Lowery MD. Electronic structure contributions to function in bioinorganic chemistry. Science 1993;259:1575-1581.
-
(1993)
Science
, vol.259
, pp. 1575-1581
-
-
Solomon, E.I.1
Lowery, M.D.2
-
44
-
-
33845283303
-
Spectroscopic and theoretical studies of the unusual EPR parameters of distorted tetrahedral cupric sites: Correlations to X-ray spectral features of core levels
-
Gewirth AA, Cohen SL, Schugar HJ, Solomon EI. Spectroscopic and theoretical studies of the unusual EPR parameters of distorted tetrahedral cupric sites: correlations to X-ray spectral features of core levels. Inorg Chem 1987;26:1133-1146.
-
(1987)
Inorg Chem
, vol.26
, pp. 1133-1146
-
-
Gewirth, A.A.1
Cohen, S.L.2
Schugar, H.J.3
Solomon, E.I.4
-
45
-
-
33845280170
-
Electronic structure of plastocyanin: Excited state spectral features
-
Gewirth AA, Solomon EI. Electronic structure of plastocyanin: excited state spectral features. J Am Chem Soc 1988;110:3811-3819.
-
(1988)
J Am Chem Soc
, vol.110
, pp. 3811-3819
-
-
Gewirth, A.A.1
Solomon, E.I.2
-
46
-
-
33750587438
-
Molecular dynamics with coupling to and external bath
-
Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR. Molecular dynamics with coupling to and external bath. J Chem Phys 1984;81:3684-3690.
-
(1984)
J Chem Phys
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
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