-
1
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic-behavior
-
Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic-behavior. Phys Rev A 38:3098
-
(1988)
Phys Rev A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
2
-
-
0031217977
-
Protein phi and psi dihedral restraints determined from multidimensional hypersurface correlations of backbone chemical shifts and their use in the determination of protein tertiary structures
-
Beger RD, Bolton PH (1997) Protein phi and psi dihedral restraints determined from multidimensional hypersurface correlations of backbone chemical shifts and their use in the determination of protein tertiary structures. J Biomol NMR 10:129-142
-
(1997)
J Biomol NMR
, vol.10
, pp. 129-142
-
-
Beger, R.D.1
Bolton, P.H.2
-
3
-
-
0017411710
-
Protein data bank - Computer-based archival file for macromolecular structures
-
Bernstein FC, Koetzle TF, Williams GJB, Meyer EF, Brice MD, Rodgers JR, Kennard O, Shimanouchi T, Tasumi M (1977) Protein data bank - computer-based archival file for macromolecular structures. J Mol Biol 112:535-542
-
(1977)
J Mol Biol
, vol.112
, pp. 535-542
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer, E.F.4
Brice, M.D.5
Rodgers, J.R.6
Kennard, O.7
Shimanouchi, T.8
Tasumi, M.9
-
4
-
-
0000084729
-
Sequence-corrected N-15 random coil chemical-shifts
-
Braun D, Wider G, Wuthrich K (1994) Sequence-corrected N-15 random coil chemical-shifts. J Am Chem Soc 116:8466-8469
-
(1994)
J Am Chem Soc
, vol.116
, pp. 8466-8469
-
-
Braun, D.1
Wider, G.2
Wuthrich, K.3
-
5
-
-
0346033375
-
A theoretical case study of type I and type II beta-turns
-
Czinki E, Császár AG, Perczel A (2003) A theoretical case study of type I and type II beta-turns. Chem-Eur J 9:1182-1191
-
(2003)
Chem-Eur J
, vol.9
, pp. 1182-1191
-
-
Czinki, E.1
Császár, A.G.2
Perczel, A.3
-
6
-
-
2342630571
-
On NMR isotropic chemical shift surfaces of peptide models
-
Czinki E, Császár AG (2004) On NMR isotropic chemical shift surfaces of peptide models. J Mol Struct (THEOCHEM) 675:107-116
-
(2004)
J Mol Struct (THEOCHEM)
, vol.675
, pp. 107-116
-
-
Czinki, E.1
Császár, A.G.2
-
7
-
-
33846999342
-
Secondary structures of peptides and proteins via NMR chemical-shielding anisotrophy (CSA) parameters
-
Czinki E, Császár AG, Magyarfalvi G, Schreiner PR, Allen WD (2007) Secondary structures of peptides and proteins via NMR chemical-shielding anisotrophy (CSA) parameters. J Am Chem Soc 129:1568-1577
-
(2007)
J Am Chem Soc
, vol.129
, pp. 1568-1577
-
-
Czinki, E.1
Császár, A.G.2
Magyarfalvi, G.3
Schreiner, P.R.4
Allen, W.D.5
-
8
-
-
0020758436
-
Structural information from NMR secondary chemical-shifts of peptide Alpha-C-H protons in proteins
-
Dalgarno DC, Levine BA, Williams RJP (1983) Structural information from NMR secondary chemical-shifts of peptide Alpha-C-H protons in proteins. Biosci Rep 3:443-452
-
(1983)
Biosci Rep
, vol.3
, pp. 443-452
-
-
Dalgarno, D.C.1
Levine, B.A.2
Williams, R.J.P.3
-
9
-
-
40749094858
-
Self-consistent perturbation theory of diamagnetism
-
Ditchfield R (1974) Self-consistent perturbation theory of diamagnetism. Mol Phys 27:789-807
-
(1974)
Mol Phys
, vol.27
, pp. 789-807
-
-
Ditchfield, R.1
-
10
-
-
34547147476
-
-
Gaussian Inc., Pittsburgh, PA
-
Frisch MJ et al (1998) Gaussian98, A11, Gaussian Inc., Pittsburgh, PA
-
(1998)
Gaussian98
, vol.A11
-
-
Frisch, M.J.1
-
12
-
-
0028438091
-
Identification of N-terminal helix capping boxes by means of C-13 chemical shifts
-
Gronenborn AM, Clore GM (1994) Identification of N-terminal helix capping boxes by means of C-13 chemical shifts. J Biomol NMR 4:455-458
-
(1994)
J Biomol NMR
, vol.4
, pp. 455-458
-
-
Gronenborn, A.M.1
Clore, G.M.2
-
13
-
-
0000584523
-
Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
-
Helgaker T, Jaszunski M, Ruud K (1999) Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants. Chem Rev 99:293-352
-
(1999)
Chem Rev
, vol.99
, pp. 293-352
-
-
Helgaker, T.1
Jaszunski, M.2
Ruud, K.3
-
14
-
-
0142179047
-
Revisiting the Ramachandran plot: Hard-sphere repulsion, electrostatics, and H-bonding in the alpha-helix
-
Ho BK, Thomas A, Brasseur R (2003) Revisiting the Ramachandran plot: Hard-sphere repulsion, electrostatics, and H-bonding in the alpha-helix. Protein Sci 12:2508-2522
-
(2003)
Protein Sci
, vol.12
, pp. 2508-2522
-
-
Ho, B.K.1
Thomas, A.2
Brasseur, R.3
-
16
-
-
0033064395
-
C-alpha and C-beta carbon-13 chemical shifts in proteins from an empirical database
-
Iwadate M, Asakura T, Williamson MP (1999) C-alpha and C-beta carbon-13 chemical shifts in proteins from an empirical database. J Biomol NMR 13:199-211
-
(1999)
J Biomol NMR
, vol.13
, pp. 199-211
-
-
Iwadate, M.1
Asakura, T.2
Williamson, M.P.3
-
17
-
-
0030589514
-
Phi/psi-chology: Ramachandran revisited
-
Kleywegt GJ, Jones TA (1996) Phi/psi-chology: Ramachandran revisited. Structure 4:1395-1400
-
(1996)
Structure
, vol.4
, pp. 1395-1400
-
-
Kleywegt, G.J.1
Jones, T.A.2
-
18
-
-
0029109779
-
Protein-structure refinement and prediction via NMR chemical shifts and quantum-chemistry
-
Le HB, Pearson JG, de Dios AC, Oldfield E (1995) Protein-structure refinement and prediction via NMR chemical shifts and quantum-chemistry. J Am Chem Soc 117:3800-3807
-
(1995)
J Am Chem Soc
, vol.117
, pp. 3800-3807
-
-
Le, H.B.1
Pearson, J.G.2
de Dios, A.C.3
Oldfield, E.4
-
19
-
-
0345491105
-
Development of the colle-salvetti correlation - Energy formula into a functional of the electron-density
-
Lee C, Yang W, Parr RG (1988) Development of the colle-salvetti correlation - Energy formula into a functional of the electron-density. Phys Rev B 37:785
-
(1988)
Phys Rev B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
21
-
-
0000865993
-
A new analysis of proton chemical-shifts in proteins
-
Ösapay K, Case DA (1991) A new analysis of proton chemical-shifts in proteins. J Am Chem Soc 113:9436-9444
-
(1991)
J Am Chem Soc
, vol.113
, pp. 9436-9444
-
-
Ösapay, K.1
Case, D.A.2
-
22
-
-
0028394633
-
Analysis of proton chemical-shifts in regular secondary structures of proteins
-
Ösapay K, Case DA (1994) Analysis of proton chemical-shifts in regular secondary structures of proteins. J Biomol NMR 4:215-230
-
(1994)
J Biomol NMR
, vol.4
, pp. 215-230
-
-
Ösapay, K.1
Case, D.A.2
-
24
-
-
0035793811
-
Toward direct determination of conformations of protein building units form multidimensional NMR experiments part II: A theoretical case study of Formyl-L-Valine amide
-
Perczel A, Császár AG (2001) Toward direct determination of conformations of protein building units form multidimensional NMR experiments part II: A theoretical case study of Formyl-L-Valine amide. Chem Eur J 7:1069-1083
-
(2001)
Chem Eur J
, vol.7
, pp. 1069-1083
-
-
Perczel, A.1
Császár, A.G.2
-
26
-
-
0037810895
-
Toward direct determination of conformations of protein building units form multidimensional NMR experiments part V: NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides
-
Perczel A, Füzéry AK, Császár AG (2003) Toward direct determination of conformations of protein building units form multidimensional NMR experiments part V: NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides. J Comp Chem 24:1157-1171
-
(2003)
J Comp Chem
, vol.24
, pp. 1157-1171
-
-
Perczel, A.1
Füzéry, A.K.2
Császár, A.G.3
-
28
-
-
0025194489
-
H-1-NMR studies of human lysozyme - Spectral assignment and comparison with hen lysozyme
-
Redfield C, Dobson CM (1990) H-1-NMR studies of human lysozyme - Spectral assignment and comparison with hen lysozyme. Biochemistry 29:7201-7214
-
(1990)
Biochemistry
, vol.29
, pp. 7201-7214
-
-
Redfield, C.1
Dobson, C.M.2
-
29
-
-
0039209924
-
Fully optimized contracted gaussian-basis sets of triple zeta valence quality for atoms Li to Kr
-
Schafer A, Huber C, Ahlrichs R (1994) Fully optimized contracted gaussian-basis sets of triple zeta valence quality for atoms Li to Kr. J Chem Phys 100:5829-5835
-
(1994)
J Chem Phys
, vol.100
, pp. 5829-5835
-
-
Schafer, A.1
Huber, C.2
Ahlrichs, R.3
-
31
-
-
0347610773
-
Empirical correlation between protein backbone conformation and C-alpha and C-beta C-13 nuclear-magnetic resonance chemical shifts
-
Spera S, Bax A (1991) Empirical correlation between protein backbone conformation and C-alpha and C-beta C-13 nuclear-magnetic resonance chemical shifts. J Am Chem Soc 113:5490-5492
-
(1991)
J Am Chem Soc
, vol.113
, pp. 5490-5492
-
-
Spera, S.1
Bax, A.2
-
32
-
-
13844323158
-
Chemical-shifts in proteins come of age
-
Szilágyi L (1995) Chemical-shifts in proteins come of age. Progr Nucl Magn Res Spectr 27:325-443
-
(1995)
Progr Nucl Magn Res Spectr
, vol.27
, pp. 325-443
-
-
Szilágyi, L.1
-
33
-
-
0000701932
-
Alpha-proton chemical-shifts and secondary structure in proteins
-
Szilágyi L, Jardetzky O (1989) Alpha-proton chemical-shifts and secondary structure in proteins. J Magn Reson 83:441-449
-
(1989)
J Magn Reson
, vol.83
, pp. 441-449
-
-
Szilágyi, L.1
Jardetzky, O.2
-
34
-
-
0037094144
-
Carbon-13 NMR shielding in the twenty common amino acids: Comparisons with experimental results in proteins
-
Sun HH, Sanders LK, Oldfield E (2002) Carbon-13 NMR shielding in the twenty common amino acids: Comparisons with experimental results in proteins. J Am Chem Soc 124:5486-5495
-
(2002)
J Am Chem Soc
, vol.124
, pp. 5486-5495
-
-
Sun, H.H.1
Sanders, L.K.2
Oldfield, E.3
-
35
-
-
0039563776
-
Left-handed conformation of poly-L-proline II type in globular proteins. Sequence specificity
-
Vlasov PK, Kilosanidze GT, Ukrainskii DL, Kuzmin AV, Tumanyan VG, Esipova NG (2001) Left-handed conformation of poly-L-proline II type in globular proteins. Sequence specificity. Biofizika 46:573-576
-
(2001)
Biofizika
, vol.46
, pp. 573-576
-
-
Vlasov, P.K.1
Kilosanidze, G.T.2
Ukrainskii, D.L.3
Kuzmin, A.V.4
Tumanyan, V.G.5
Esipova, N.G.6
-
36
-
-
11244294911
-
Secondary structural effects on protein NMR chemical shifts
-
Wang YJ (2004) Secondary structural effects on protein NMR chemical shifts. J Biomol NMR 30:233-244
-
(2004)
J Biomol NMR
, vol.30
, pp. 233-244
-
-
Wang, Y.J.1
-
37
-
-
0026410969
-
Relationship between nuclear-magnetic resonance chemical-shift and protein secondary structure
-
Wishart DS, Sykes BD, Richards FM (1991) Relationship between nuclear-magnetic resonance chemical-shift and protein secondary structure. J Mol Biol 222:311-333
-
(1991)
J Mol Biol
, vol.222
, pp. 311-333
-
-
Wishart, D.S.1
Sykes, B.D.2
Richards, F.M.3
-
38
-
-
0026597879
-
The chemical-shift index - A fast and simple method for the assignment of protein secondary structure through NMR-spectroscopy
-
Wishart DS, Sykes BD, Richards FM (1992) The chemical-shift index - A fast and simple method for the assignment of protein secondary structure through NMR-spectroscopy. Biochemistry 31:1647-1651
-
(1992)
Biochemistry
, vol.31
, pp. 1647-1651
-
-
Wishart, D.S.1
Sykes, B.D.2
Richards, F.M.3
-
39
-
-
0034923356
-
Use of chemical shifts in macromolecular structure determination
-
Wishart DS, Case DA (2001) Use of chemical shifts in macromolecular structure determination. Meth Enzymol 338:3-34
-
(2001)
Meth Enzymol
, vol.338
, pp. 3-34
-
-
Wishart, D.S.1
Case, D.A.2
-
40
-
-
11744305193
-
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical-shift calculations
-
Wolinski K, Hinton JF, Pulay P (1990) Efficient implementation of the gauge-independent atomic orbital method for NMR chemical-shift calculations. J Am Chem Soc 112:8251-8260
-
(1990)
J Am Chem Soc
, vol.112
, pp. 8251-8260
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
41
-
-
0035544152
-
Automated prediction of N-15, C-13(alpha), C-13(beta) and C-13' chemical shifts in proteins using a density functional database
-
Xu XP, Case DA (2001) Automated prediction of N-15, C-13(alpha), C-13(beta) and C-13' chemical shifts in proteins using a density functional database. J Biomol NMR 21:321-333
-
(2001)
J Biomol NMR
, vol.21
, pp. 321-333
-
-
Xu, X.P.1
Case, D.A.2
-
42
-
-
0037114648
-
Probing multiple effects on N-15, C-13 alpha, C-13 beta and C-13' chemical shifts in peptides using density functional theory
-
Xu XP, Case DA (2002) Probing multiple effects on N-15, C-13 alpha, C-13 beta and C-13' chemical shifts in peptides using density functional theory. Biopolymers 65:408-423
-
(2002)
Biopolymers
, vol.65
, pp. 408-423
-
-
Xu, X.P.1
Case, D.A.2
-
43
-
-
0031451750
-
Chemical shift dispersion and secondary structure prediction in unfolded and partly folded proteins
-
Yao J, Dyson HJ, Wright PE (1997) Chemical shift dispersion and secondary structure prediction in unfolded and partly folded proteins. FEBS Lett 419:285-289
-
(1997)
FEBS Lett
, vol.419
, pp. 285-289
-
-
Yao, J.1
Dyson, H.J.2
Wright, P.E.3
-
44
-
-
0037354231
-
RefDB: A database of uniformly referenced protein chemical shifts
-
Zhang HY, Neal S, Wishart DS (2003) RefDB: A database of uniformly referenced protein chemical shifts. J Biomol NMR 25:173-195
-
(2003)
J Biomol NMR
, vol.25
, pp. 173-195
-
-
Zhang, H.Y.1
Neal, S.2
Wishart, D.S.3
|