-
1
-
-
34250817103
-
A new mixing of Hartree-Fock and local density-functional theories
-
1993JChPh.98.1372B 10.1063/1.464304
-
AD Becke 1993 A new mixing of Hartree-Fock and local density-functional theories J Chem Phys 98 1372 1377 1993JChPh..98.1372B 10.1063/1.464304
-
(1993)
J Chem Phys
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
3
-
-
0035819626
-
Orientation of amide-nitrogen-15 chemical shift tensors in peptides: A quantum chemical study
-
DOI 10.1021/ja001980q
-
JR Brender DM Taylor A Ramamoorthy 2001 Orientation of amide-nitrogen-15 chemical shift tensors in peptides: a quantum chemical study J Am Chem Soc 123 914 922 10.1021/ja001980q (Pubitemid 32151370)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.5
, pp. 914-922
-
-
Brender, J.R.1
Taylor, D.M.2
Ramamoorthy, A.3
-
4
-
-
33846846421
-
13C′ CSA tensor principal components for ubiquitin: Correlation between tensor components and hydrogen bonding
-
DOI 10.1021/ja066835c
-
RA Burton N Tjandra 2007 Residue-specific 13C CSA tensor principal components for ubiquitin: correlation between tensor components and hydrogen bonding J Am Chem Soc 129 1321 1326 10.1021/ja066835c (Pubitemid 46208604)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.5
, pp. 1321-1326
-
-
Burton, R.A.1
Tjandra, N.2
-
5
-
-
70350273076
-
Density functional calculations of chemical shielding of backbone N-15 in helical residues of protein G
-
10.1007/s10858-009-9358-3
-
L Cai D Fushman D Kosov 2009 Density functional calculations of chemical shielding of backbone N-15 in helical residues of protein G J Biomol NMR 45 245 253 10.1007/s10858-009-9358-3
-
(2009)
J Biomol NMR
, vol.45
, pp. 245-253
-
-
Cai, L.1
Fushman, D.2
Kosov, D.3
-
6
-
-
80051623000
-
15N shielding tensors in beta-sheet and turn residues of protein G
-
10.1007/s10858-011-9474-8
-
15N shielding tensors in beta-sheet and turn residues of protein G J Biomol NMR 50 19 33 10.1007/s10858-011-9474-8
-
(2011)
J Biomol NMR
, vol.50
, pp. 19-33
-
-
Cai, L.1
Kosov, D.2
Fushman, D.3
-
7
-
-
42649116745
-
Ab initio calculations of NMR chemical shifts
-
DOI 10.1063/1.2816784
-
LB Casabianca AC De Dios 2008 Ab initio calculations of NMR chemical shifts J Chem Phys 128 052201 2008JChPh.128e2201C 10.1063/1.2816784 (Pubitemid 351598407)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.5
, pp. 052201
-
-
Casabianca, L.B.1
De Dios, A.C.2
-
8
-
-
0034031647
-
Interpretation of chemical shifts and coupling constants in macromolecules
-
DOI 10.1016/S0959-440X(00)00068-3
-
DA Case 2000 Interpretation of chemical shifts and coupling constants in macromolecules Curr Opin Struct Biol 10 197 203 10.1016/S0959-440X(00)00068-3 (Pubitemid 30198946)
-
(2000)
Current Opinion in Structural Biology
, vol.10
, Issue.2
, pp. 197-203
-
-
Case, D.A.1
-
9
-
-
3142693910
-
Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins through cross-correlated relaxation in NMR
-
10.1002/cphc.200301041
-
F Cisnetti K Loth P Pelupessy G Bodenhausen 2004 Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins through cross-correlated relaxation in NMR Chem Phys Chem 5 807 814 10.1002/cphc. 200301041
-
(2004)
Chem Phys Chem
, vol.5
, pp. 807-814
-
-
Cisnetti, F.1
Loth, K.2
Pelupessy, P.3
Bodenhausen, G.4
-
10
-
-
0001216964
-
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
-
10.1021/ja955032e
-
WD Cornell P Cieplak CI Bayly IR Gould KM Merz DM Ferguson DC Spellmeyer T Fox JW Caldwell PA Kollman 1996 A second generation force field for the simulation of proteins, nucleic acids, and organic molecules J Am Chem Soc 118 2309 10.1021/ja955032e
-
(1996)
J Am Chem Soc
, vol.118
, pp. 2309
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
11
-
-
33846999342
-
Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters
-
10.1021/ja065461k
-
E Czinki AG Csaszar G Magyarfalvi PR Schreiner WD Allen 2007 Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters J Am Chem Soc 129 1568 1577 10.1021/ja065461k
-
(2007)
J Am Chem Soc
, vol.129
, pp. 1568-1577
-
-
Czinki, E.1
Csaszar, A.G.2
Magyarfalvi, G.3
Schreiner, P.R.4
Allen, W.D.5
-
12
-
-
40749094858
-
Self-consistent perturbation-theory of diamagnetism. 1. gauge-invariant LCAO method for nmr chemical-shifts
-
1974MolPh.27.789D 10.1080/00268977400100711
-
R Ditchfield 1974 Self-consistent perturbation-theory of diamagnetism. 1. gauge-invariant LCAO method for nmr chemical-shifts Mol Phys 27 789 807 1974MolPh..27..789D 10.1080/00268977400100711
-
(1974)
Mol Phys
, vol.27
, pp. 789-807
-
-
Ditchfield, R.1
-
13
-
-
24644462659
-
13C chemical shift assignments and conformational analysis
-
DOI 10.1021/ja044497e
-
13C chemical shift assignments and conformational analysis J Am Chem Soc 125 12291 12305 10.1021/ja044497e (Pubitemid 41279253)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.35
, pp. 12291-12305
-
-
Franks, W.T.1
Zhou, D.H.2
Wylie, B.J.3
Money, B.G.4
Graesser, D.T.5
Frericks, H.L.6
Sahota, G.7
Rienstra, C.M.8
-
14
-
-
11244282931
-
-
Gaussian Wallingford
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision B.05. Gaussian, Wallingford
-
(2004)
Gaussian 03, Revision B.05
-
-
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 Jr., J.A.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
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
16
-
-
0000152943
-
Chemical shielding anisotropy of protonated and deprotonated carboxylates in amino-acids
-
10.1021/ja00063a051
-
ZT Gu A McDermott 1993 Chemical shielding anisotropy of protonated and deprotonated carboxylates in amino-acids J Am Chem Soc 115 4282 4285 10.1021/ja00063a051
-
(1993)
J Am Chem Soc
, vol.115
, pp. 4282-4285
-
-
Gu, Z.T.1
McDermott, A.2
-
18
-
-
33745362452
-
15N relaxation measurements at several fields. Implications for backbone order parameters
-
DOI 10.1021/ja060406x
-
JB Hall D Fushman 2006 Variability of the N-15 chemical shielding tensors in the B3 domain of protein G from N-15 relaxation measurements at several fields. Implications for backbone order parameters J Am Chem Soc 128 7855 7870 10.1021/ja060406x (Pubitemid 43945727)
-
(2006)
Journal of the American Chemical Society
, vol.128
, Issue.24
, pp. 7855-7870
-
-
Hall, J.B.1
Fushman, D.2
-
19
-
-
80051673221
-
SHIFTX2: Significantly improved protein chemical shift prediction
-
10.1007/s10858-011-9478-4
-
B Han Y Liu S Ginzinger D Wishart 2011 SHIFTX2: significantly improved protein chemical shift prediction J Biomol NMR 50 43 57 10.1007/s10858-011-9478- 4
-
(2011)
J Biomol NMR
, vol.50
, pp. 43-57
-
-
Han, B.1
Liu, Y.2
Ginzinger, S.3
Wishart, D.4
-
20
-
-
0023261246
-
15N]alanine from the dipole-coupled powder patterns
-
DOI 10.1021/ja00254a012
-
CJ Hartzell M Whitfield TG Oas GP Drobny 1987 Determination of the n-15 and c-13 chemical-shift tensors of l- c-13 alanyl-l- n-15 alanine from the dipole-coupled powder patterns J Am Chem Soc 109 5966 5969 10.1021/ja00254a012 (Pubitemid 17150187)
-
(1987)
Journal of the American Chemical Society
, vol.109
, Issue.20
, pp. 5966-5969
-
-
Hartzell, C.J.1
Whitfield, M.2
Oas, T.G.3
Drobny, G.P.4
-
21
-
-
0035944465
-
α of alanine, valine, and leucine residues in solid peptides and in proteins in solution
-
DOI 10.1021/ja0115060
-
RH Havlin DD Laws HML Bitter LK Sanders HH Sun JS Grimley DE Wemmer A Pines E Oldfield 2001 An experimental and theoretical investigation of the chemical shielding tensors of C-13(alpha) of alanine, valine, and leucine residues in solid peptides and in proteins in solution J Am Chem Soc 123 10362 10369 10.1021/ja0115060 (Pubitemid 32979786)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.42
, pp. 10362-10369
-
-
Havlin, R.H.1
Laws, D.D.2
Bitter, H.-M.L.3
Sanders, L.K.4
Sun, H.5
Grimley, J.S.6
Wemmer, D.E.7
Pines, A.8
Oldfield, E.9
-
22
-
-
0002636134
-
Pairwise solute descreening of solute charges from a dielectric medium
-
1995CPL.246.122H 10.1016/0009-2614(95)01082-K
-
GD Hawkins CJ Cramer DG Truhlar 1995 Pairwise solute descreening of solute charges from a dielectric medium Chem Phys Lett 246 122 129 1995CPL...246..122H 10.1016/0009-2614(95)01082-K
-
(1995)
Chem Phys Lett
, vol.246
, pp. 122-129
-
-
Hawkins, G.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
23
-
-
67651230413
-
Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach
-
10.1021/jp901992p
-
X He B Wang KM Merz 2009 Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach J Phys Chem B 113 10380 10388 10.1021/jp901992p
-
(2009)
J Phys Chem B
, vol.113
, pp. 10380-10388
-
-
He, X.1
Wang, B.2
Merz, K.M.3
-
24
-
-
0030883197
-
Determination of dihedral angles in peptides through experimental and theoretical studies of α-carbon chemical shielding tensors
-
DOI 10.1021/ja970124k
-
J Heller DD Laws M Tomaselli DS King DE Wemmer A Pines RH Havlin E Oldfield 1997 Determination of dihedral angles in peptides through experimental and theoretical studies of alpha-carbon chemical shielding tensors J Am Chem Soc 119 7827 7831 10.1021/ja970124k (Pubitemid 27376398)
-
(1997)
Journal of the American Chemical Society
, vol.119
, Issue.33
, pp. 7827-7831
-
-
Heller, J.1
Laws, D.D.2
Tomaselli, M.3
King, D.S.4
Wemmer, D.E.5
Pines, A.6
Havlin, R.H.7
Oldfield, E.8
-
25
-
-
33847303940
-
-
Koster A, Calaminici P, Casida M, Flores-Moreno R, Geudtner G, Goursot A, Heine T, Ipatov A, Janetzko F, del Campo J, Patchkovskii S, Reveles J, Salahub D, Vela A (2006) deMon2k
-
(2006)
DeMon2k
-
-
Koster, A.1
Calaminici, P.2
Casida, M.3
Flores-Moreno, R.4
Geudtner, G.5
Goursot, A.6
Heine, T.7
Ipatov, A.8
Janetzko, F.9
Del Campo, J.10
Patchkovskii, S.11
Reveles, J.12
Salahub, D.13
Vela, A.14
-
26
-
-
0033520723
-
15N chemical shift anisotropy in Escherichia coli ribonuclease H in solution
-
DOI 10.1021/ja9909273
-
CD Kroenke M Rance AG Palmer 1999 Variability of the N-15 chemical shift anisotropy in Escherichia coli ribonuclease H in solution J Am Chem Soc 121 10119 10125 10.1021/ja9909273 (Pubitemid 29526710)
-
(1999)
Journal of the American Chemical Society
, vol.121
, Issue.43
, pp. 10119-10125
-
-
Kroenke, C.D.1
Rance, M.2
Palmer III, A.G.3
-
27
-
-
0041466424
-
N-15 chemical shift anisotropy in protein structure refinement and comparison with NH residual dipolar couplings
-
2003JMagR.164.171L 10.1016/S1090-7807(03)00176-9
-
RS Lipsitz N Tjandra 2003 N-15 chemical shift anisotropy in protein structure refinement and comparison with NH residual dipolar couplings J Magn Reson 164 171 176 2003JMagR.164..171L 10.1016/S1090-7807(03)00176-9
-
(2003)
J Magn Reson
, vol.164
, pp. 171-176
-
-
Lipsitz, R.S.1
Tjandra, N.2
-
28
-
-
0041885525
-
Cross-correlation between a carbonyl C′ chemical shift anisotropy and a long-range dipolar C′HA coupling in proteins using symmetrical reconversion
-
DOI 10.1023/A:1024979511837
-
K Loth P Pelupessy G Bodenhausen 2003 Cross-correlation between a carbonyl C' chemical shift anisotropy and a long-range dipolar C'/HA coupling in proteins using symmetrical reconversion J Biomol NMR 27 159 163 10.1023/A:1024979511837 (Pubitemid 37045647)
-
(2003)
Journal of Biomolecular NMR
, vol.27
, Issue.2
, pp. 159-163
-
-
Loth, K.1
Pelupessy, P.2
Bodenhausen, G.3
-
29
-
-
17744366182
-
Chemical shift anisotropy tensors of carbonyl, nitrogen, and amide proton nuclei in proteins through cross-correlated relaxation in NMR spectroscopy
-
DOI 10.1021/ja042863o
-
K Loth P Pelupessy G Bodenhausen 2005 Chemical shift anisotropy tensors of carbonyl, nitrogen, and amide proton nuclei in proteins through cross-correlated relaxation in NMR spectroscopy J Am Chem Soc 127 6062 6068 10.1021/ja042863o (Pubitemid 40577663)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.16
, pp. 6062-6068
-
-
Loth, K.1
Pelupessy, P.2
Bodenhausen, G.3
-
30
-
-
0345983583
-
Modeling Unusual Nucleic Acid Structures
-
Macke T, Case D (1998) Modeling unusual nucleic acid structures. In: Leontis N, SantaLucia J (eds) Molecular modeling of nucleic acids. American Chemical Society, Washington, pp 379-393 (Pubitemid 128436668)
-
(1998)
ACS Symposium Series
, vol.682
, pp. 379-393
-
-
Macke, T.J.1
Case, D.A.2
-
31
-
-
33646230997
-
A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation
-
10.1002/jcc.20388
-
S Moon DA Case 2006 A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation J Comput Chem 27 825 836 10.1002/jcc.20388
-
(2006)
J Comput Chem
, vol.27
, pp. 825-836
-
-
Moon, S.1
Case, D.A.2
-
32
-
-
0029283884
-
Chemical shifts and 3-dimensional protein structures
-
10.1007/BF00211749
-
E Oldfield 1995 Chemical shifts and 3-dimensional protein structures J Biomol NMR 5 217 225 10.1007/BF00211749
-
(1995)
J Biomol NMR
, vol.5
, pp. 217-225
-
-
Oldfield, E.1
-
33
-
-
0034679115
-
13CO chemical shift anisotropy tensors in solution
-
DOI 10.1021/ja994184x
-
YX Pang ERP Zuiderweg 2000 Determination of protein backbone (CO)-C-13 chemical shift anisotropy tensors in solution J Am Chem Soc 122 4841 4842 10.1021/ja994184x (Pubitemid 30331714)
-
(2000)
Journal of the American Chemical Society
, vol.122
, Issue.19
, pp. 4841-4842
-
-
Pang, Y.1
Zuiderweg, E.R.P.2
-
34
-
-
7544238345
-
How does an amide-N-15 chemical shift tensor vary in peptides?
-
10.1021/jp0471913
-
A Poon J Birn A Ramamoorthy 2004 How does an amide-N-15 chemical shift tensor vary in peptides? J Phys Chem B 108 16577 16585 10.1021/jp0471913
-
(2004)
J Phys Chem B
, vol.108
, pp. 16577-16585
-
-
Poon, A.1
Birn, J.2
Ramamoorthy, A.3
-
35
-
-
0033526374
-
15N chemical shielding anisotropy in proteins. A combination of density functional theory, molecular dynamics simulation, and NMR relaxation
-
DOI 10.1021/ja984159b
-
C Scheurer NR Skrynnikov SF Lienin SK Straus R Bruschweiler RR Ernst 1999 Effects of dynamics and environment on N-15 chemical shielding anisotropy in proteins. A combination of density functional theory, molecular dynamics simulation, and NMR relaxation J Am Chem Soc 121 4242 4251 10.1021/ja984159b (Pubitemid 29220300)
-
(1999)
Journal of the American Chemical Society
, vol.121
, Issue.17
, pp. 4242-4251
-
-
Scheurer, C.1
Skrynnikov, N.R.2
Lienin, S.F.3
Straus, S.K.4
Bruschweiler, R.5
Ernst, R.R.6
-
36
-
-
77956478902
-
SPARTA plus: A modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network
-
10.1007/s10858-010-9433-9
-
Y Shen A Bax 2010 SPARTA plus: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network J Biomol NMR 48 13 22 10.1007/s10858-010-9433-9
-
(2010)
J Biomol NMR
, vol.48
, pp. 13-22
-
-
Shen, Y.1
Bax, A.2
-
37
-
-
42449146665
-
Consistent blind protein structure generation from NMR chemical shift data
-
DOI 10.1073/pnas.0800256105
-
Y Shen O Lange F Delaglio P Rossi J Aramini G Liu A Eletsky Y Wu K Singarapu A Lemak A Ignatchenko C Arrowsmith T Szyperski G Montelione D Baker A Bax 2008 Consistent blind protein structure generation from NMR chemical shift data Proc Natl Acad Sci USA 105 4685 4690 2008PNAS..105.4685S 10.1073/pnas.0800256105 (Pubitemid 351753807)
-
(2008)
Proceedings of the National Academy of Sciences of the United States of America
, vol.105
, Issue.12
, pp. 4685-4690
-
-
Shen, Y.1
Lange, O.2
Delaglio, F.3
Rossi, P.4
Aramini, J.M.5
Liu, G.6
Eletsky, A.7
Wu, Y.8
Singarapu, K.K.9
Lemak, A.10
Ignatchenko, A.11
Arrowsmith, C.H.12
Szyperski, T.13
Montelione, G.T.14
Baker, D.15
Bax, A.16
-
38
-
-
0347358202
-
Theories of chemical shift anisotropies in proteins and nucleic acids
-
PII S0079656598000132
-
D Sitkoff DA Case 1998 Theories of chemical shift anisotropies in proteins and nucleic acids Prog NMR Spectr 32 165 190 10.1016/S0079-6565(98) 00013-2 (Pubitemid 128459717)
-
(1998)
Progress in Nuclear Magnetic Resonance Spectroscopy
, vol.32
, Issue.2
, pp. 165-190
-
-
Sitkoff, D.1
Case, D.A.2
-
39
-
-
34748866639
-
Vibrational averaging of chemical shift anisotropies in model peptides
-
10.1007/s10858-007-9164-8
-
S Tang DA Case 2007 Vibrational averaging of chemical shift anisotropies in model peptides J Biomol NMR 38 255 266 10.1007/s10858-007-9164-8
-
(2007)
J Biomol NMR
, vol.38
, pp. 255-266
-
-
Tang, S.1
Case, D.A.2
-
40
-
-
0030730170
-
13Cα chemical shift anisotropy in proteins correlate with secondary structure
-
DOI 10.1021/ja9721374
-
N Tjandra A Bax 1997 Large variations in C-13(alpha) chemical shift anisotropy in proteins correlate with secondary structure J Am Chem Soc 119 9576 9577 10.1021/ja9721374 (Pubitemid 27460551)
-
(1997)
Journal of the American Chemical Society
, vol.119
, Issue.40
, pp. 9576-9577
-
-
Tjandra, N.1
Bax, A.2
-
41
-
-
0343409998
-
The development of new exchange-correlation functionals
-
D Tozer N Handy 1998 The development of new exchange-correlation functionals J Chem Phys 108 2545 2555 1998JChPh.108.2545T 10.1063/1.475638 (Pubitemid 128604716)
-
(1998)
Journal of Chemical Physics
, vol.108
, Issue.6
, pp. 2545-2555
-
-
Tozer, D.J.1
Handy, N.C.2
-
42
-
-
0033544398
-
15N NMR chemical shift anisotropy of histidines: Experimental and theoretical studies of hydrogen bonding
-
YF Wei AC de Dios AE McDermott 1999 Solid-state N-15 NMR chemical shift anisotropy of histidines: experimental and theoretical studies of hydrogen bonding J Am Chem Soc 121 10389 10394 10.1021/ja9919074 (Pubitemid 129541212)
-
(1999)
Journal of the American Chemical Society
, vol.121
, Issue.44
, pp. 10389-10394
-
-
Wei, Y.1
De Dios, A.C.2
McDermott, A.E.3
-
43
-
-
0034832980
-
13C NMR chemical shift anisotropy tensors of polypeptides
-
DOI 10.1021/ja010145l
-
YF Wei DK Lee A Ramamoorthy 2001 Solid-state C-13 NMR chemical shift anisotropy tensors of polypeptides J Am Chem Soc 123 6118 6126 10.1021/ja010145l (Pubitemid 32888481)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.25
, pp. 6118-6126
-
-
Wei, Y.1
Le, D.-K.2
Ramamoorthy, A.3
-
44
-
-
0000521731
-
Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: A simple and efficient DFT approach
-
PII S0009261499010052
-
P Wilson R Amos N Handy 1999 Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach Chem Phys Lett 312 475 484 1999CPL...312..475W 10.1016/S0009-2614(99)01005-2 (Pubitemid 129592709)
-
(1999)
Chemical Physics Letters
, vol.312
, Issue.5-6
, pp. 475-484
-
-
Wilson, P.J.1
Amos, R.D.2
Handy, N.C.3
-
45
-
-
0034923356
-
Use of chemical shifts in macromolecular structure determination
-
DOI 10.1016/S0076-6879(02)38214-4
-
D Wishart D Case 2001 Use of chemical shifts in macromolecular structure determination Meth Enzymol 338 3 34 10.1016/S0076-6879(02)38214-4 (Pubitemid 32666573)
-
(2001)
Methods in Enzymology
, vol.338
, pp. 3-34
-
-
Wishart, D.S.1
Case, D.A.2
-
46
-
-
0001125152
-
Simultaneous characterization of the amide H-1 chemical shift, H-1-N-15 dipolar, and N-15 chemical-shift interaction tensors in a peptide-bond by 3-dimensional solid-state nmr-spectroscopy
-
10.1021/ja00127a039
-
CH Wu A Ramamoorthy LM Gierasch SJ Opella 1995 Simultaneous characterization of the amide H-1 chemical shift, H-1-N-15 dipolar, and N-15 chemical-shift interaction tensors in a peptide-bond by 3-dimensional solid-state nmr-spectroscopy J Am Chem Soc 117 6148 6149 10.1021/ja00127a039
-
(1995)
J Am Chem Soc
, vol.117
, pp. 6148-6149
-
-
Wu, C.H.1
Ramamoorthy, A.2
Gierasch, L.M.3
Opella, S.J.4
-
47
-
-
34247859105
-
Chemical-shift anisotropy measurements of amide and carbonyl resonances in a microcrystalline protein with slow magic-angle spinning NMR spectroscopy
-
DOI 10.1021/ja0701199
-
BJ Wylie LJ Sperling HL Frericks GJ Shah WT Franks CM Rienstra 2007 Chemical-shift anisotropy measurements of amide and carbonyl resonances in a microcrystalline protein with slow magic-angle spinning NMR spectroscopy J Am Chem Soc 129 5318 5319 10.1021/ja0701199 (Pubitemid 46697593)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.17
, pp. 5318-5319
-
-
Wylie, B.J.1
Sperling, L.J.2
Frericks, H.L.3
Shah, G.J.4
Franks, W.T.5
Rienstra, C.M.6
-
48
-
-
0036756365
-
Cα chemical shift tensors in helical peptides by dipolar-modulated chemical shift recoupling NMR
-
DOI 10.1023/A:1020626802472
-
XL Yao S Yamaguchi M Hong 2002 C alpha chemical shift tensors in helical peptides by dipolar-modulated chemical shift recoupling NMR J Biomol NMR 24 51 62 10.1023/A:1020626802472 (Pubitemid 35314760)
-
(2002)
Journal of Biomolecular NMR
, vol.24
, Issue.1
, pp. 51-62
-
-
Yao, X.1
Yamaguchi, S.2
Hong, M.3
-
49
-
-
77950270413
-
Site-specific backbone amide N-15 chemical shift anisotropy tensors in a small protein from liquid crystal and cross-correlated relaxation measurements
-
10.1021/ja910186u
-
LS Yao A Grishaev G Cornilescu A Bax 2010 Site-specific backbone amide N-15 chemical shift anisotropy tensors in a small protein from liquid crystal and cross-correlated relaxation measurements J Am Chem Soc 132 4295 4309 10.1021/ja910186u
-
(2010)
J Am Chem Soc
, vol.132
, pp. 4295-4309
-
-
Yao, L.S.1
Grishaev, A.2
Cornilescu, G.3
Bax, A.4
-
50
-
-
77955407835
-
The impact of hydrogen bonding on amide H-1 chemical shift anisotropy studied by cross-correlated relaxation and liquid crystal NMR spectroscopy
-
10.1021/ja103629e
-
LS Yao A Grishaev G Cornilescu A Bax 2010 The impact of hydrogen bonding on amide H-1 chemical shift anisotropy studied by cross-correlated relaxation and liquid crystal NMR spectroscopy J Am Chem Soc 132 10866 10875 10.1021/ja103629e
-
(2010)
J Am Chem Soc
, vol.132
, pp. 10866-10875
-
-
Yao, L.S.1
Grishaev, A.2
Cornilescu, G.3
Bax, A.4
|