-
3
-
-
0031000510
-
-
B. Reif, M. Hennig, C. Griesinger, Science 1997, 276, 1230 -1233.
-
(1997)
Science
, vol.276
, pp. 1230-1233
-
-
Reif, B.1
Hennig, M.2
Griesinger, C.3
-
4
-
-
70349935644
-
-
For some recent reviews of the use of RDCs in biomolecular NMR spectroscopy, see
-
For some recent reviews of the use of RDCs in biomolecular NMR spectroscopy, see: M. Blackledge, Prog. Nucl. Magn. Reson. Spectrosc. 2005, 46, 13-61;
-
(2005)
Prog. Nucl. Magn. Reson. Spectrosc
, vol.46
, pp. 13-61
-
-
Blackledge, M.1
-
7
-
-
70349899475
-
-
C. Aroulanda, V. Boucard, F. Guibé, J. Courtieu, D. Merlet, Chem. Eur. J. 2003, 9, 456-4539.
-
(2003)
Chem. Eur. J
, vol.9
, pp. 456-4539
-
-
Aroulanda, C.1
Boucard, V.2
Guibé, F.3
Courtieu, J.4
Merlet, D.5
-
8
-
-
0042029732
-
-
L. Verdier, P. Sakhaii, M. Zweckstetter, C. Griesinger, J. Magn. Reson. 2003, 163, 353-359.
-
(2003)
J. Magn. Reson
, vol.163
, pp. 353-359
-
-
Verdier, L.1
Sakhaii, P.2
Zweckstetter, M.3
Griesinger, C.4
-
9
-
-
34047236328
-
-
and references therein
-
C.M. Thiele, Concepts Magn. Reson. 2007, 30A, 65-80, and references therein.
-
(2007)
Concepts Magn. Reson
, vol.30 A
, pp. 65-80
-
-
Thiele, C.M.1
-
10
-
-
56749185636
-
-
and references therein
-
C.M. Thiele, Eur. J. Org. Chem. 2008, 5673-5685, and references therein.
-
(2008)
Eur. J. Org. Chem
, pp. 5673-5685
-
-
Thiele, C.M.1
-
12
-
-
53549123246
-
-
C. M. Thiele, A. Marx, R. Berger, J. Fischer, M. Biel, A. Giannis, Angew. Chem. 2006, 118, 4566-4571;
-
(2006)
Angew. Chem
, vol.118
, pp. 4566-4571
-
-
Thiele, C.M.1
Marx, A.2
Berger, R.3
Fischer, J.4
Biel, M.5
Giannis, A.6
-
13
-
-
33746290815
-
-
Angew. Chem. Int. Ed. 2006, 45, 4455-4460.
-
(2006)
Angew. Chem. Int. Ed
, vol.45
, pp. 4455-4460
-
-
-
14
-
-
37049011652
-
-
A. Schuetz, J. Junker, O. F. Lange, T. F. Molinski, C. Griesinger, J. Am. Chem. Soc. 2007, 129, 15114-15115.
-
(2007)
J. Am. Chem. Soc
, vol.129
, pp. 15114-15115
-
-
Schuetz, A.1
Junker, J.2
Lange, O.F.3
Molinski, T.F.4
Griesinger, C.5
-
15
-
-
60349121140
-
-
A. Schuetz, T. Murakami, N. Takada, J. Junker, M. Hashimoto, C. Griesinger; Angew. Chem. 2008, 120, 2062-2064;
-
(2008)
Angew. Chem
, vol.120
, pp. 2062-2064
-
-
Schuetz, A.1
Murakami, T.2
Takada, N.3
Junker, J.4
Hashimoto, M.5
Griesinger, C.6
-
16
-
-
41949136093
-
-
Angew. Chem. Int. Ed. 2008, 47, 2032-2034.
-
(2008)
Angew. Chem. Int. Ed
, vol.47
, pp. 2032-2034
-
-
-
17
-
-
60349107505
-
-
C. Fares, J. Hassfeld, D. Menche, T. Carlomagno, Angew. Chem. 2008, 120, 3782-3786;
-
(2008)
Angew. Chem
, vol.120
, pp. 3782-3786
-
-
Fares, C.1
Hassfeld, J.2
Menche, D.3
Carlomagno, T.4
-
18
-
-
70349896393
-
-
Angew. Chem. Int. Ed. 2008, 47, 37223726.
-
Angew. Chem. Int. Ed. 2008, 47, 37223726.
-
-
-
-
19
-
-
64349102959
-
-
V. M. Sánchez-Pedregal, R. Santamaría-Fernández, A. NavarroVázquez, Org. Lett. 2009, 11, 1471-1474.
-
(2009)
Org. Lett
, vol.11
, pp. 1471-1474
-
-
Sánchez-Pedregal, V.M.1
Santamaría-Fernández, R.2
NavarroVázquez, A.3
-
20
-
-
20344364314
-
-
M. Biel, A. Kretsovali, E. Karatzali, J. Papamatheakis, A. Giannis, Angew. Chem. 2004, 116, 4065-4067;
-
(2004)
Angew. Chem
, vol.116
, pp. 4065-4067
-
-
Biel, M.1
Kretsovali, A.2
Karatzali, E.3
Papamatheakis, J.4
Giannis, A.5
-
21
-
-
4544318283
-
-
Angew. Chem. Int. Ed. 2004, 43, 3974-3976.
-
(2004)
Angew. Chem. Int. Ed
, vol.43
, pp. 3974-3976
-
-
-
22
-
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70349922144
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This nomenclature of course depends on the absolute configuration. Herein we refer to the structures as depicted in Scheme 1
-
This nomenclature of course depends on the absolute configuration. Herein we refer to the structures as depicted in Scheme 1.
-
-
-
-
23
-
-
70349941730
-
-
The order tensor relates the laboratory frame of reference to a molecular-fixed-axis frame. The tensor accounts for averaging and is comprised of the elements Sαβ
-
The order tensor relates the laboratory frame of reference to a molecular-fixed-axis frame. The tensor accounts for averaging and is comprised of the elements Sαβ.
-
-
-
-
24
-
-
14944346562
-
-
Avery instructive collection of orienting properties can be found in
-
Avery instructive collection of orienting properties can be found in: F. Kramer, M. V. Deshmukh, H. Kessler, S. J. Glaser, Concepts Magn. Reson. 2004, 21A, 10-21.
-
(2004)
Concepts Magn. Reson
, vol.21 A
, pp. 10-21
-
-
Kramer, F.1
Deshmukh, M.V.2
Kessler, H.3
Glaser, S.J.4
-
25
-
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70349926342
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In the meantime, we were also able to synthesize the other diastereoisomer as a racemate in its p-methoxybenzyl-protected form, With both diastereoisomers in hand, the relative configuration can even be assigned on the basis of qualitative NOESY
-
In the meantime, we were also able to synthesize the other diastereoisomer as a racemate (in its p-methoxybenzyl-protected form). With both diastereoisomers in hand, the relative configuration can even be assigned on the basis of qualitative NOESY
-
-
-
-
26
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70349941721
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is was moved into the averaging bracket so that it was also possible to account for intramolecular flexibility.
-
is was moved into the "averaging bracket" so that it was also possible to account for intramolecular flexibility.
-
-
-
-
27
-
-
70349912881
-
-
is is also averaged by small-amplitude vibrational motion, which would require additional vibrational corrections. This motion is usually neglected when dealing with RDCs; see, however, Refs. [23, 24] and references therein.
-
is is also averaged by small-amplitude vibrational motion, which would require additional vibrational corrections. This motion is usually neglected when dealing with RDCs; see, however, Refs. [23, 24] and references therein.
-
-
-
-
30
-
-
84913483547
-
-
It has been noted that this approach might not be justified in all cases: A. D. Buckingham, E. E. Burnell, C. A. de Lange, Mol. Phys. 1969, 16, 299-302
-
It has been noted that this approach might not be justified in all cases: A. D. Buckingham, E. E. Burnell, C. A. de Lange, Mol. Phys. 1969, 16, 299-302.
-
-
-
-
31
-
-
41449109638
-
-
S. Meier, M. Blackledge, S. Grzesiek, J. Chem. Phys. 2008, 128, 052204.
-
(2008)
J. Chem. Phys
, vol.128
, pp. 052204
-
-
Meier, S.1
Blackledge, M.2
Grzesiek, S.3
-
32
-
-
0041342985
-
-
So far there appears to be only one reported example of the shifting of the conformational equilibrium by the orienting medium: P. Berthault, D. Jeannerat, F. Camerel, F. A. Salgado, Y. Boulard, J.-C. P. Gabriel, H. Desvaux, Carbohydr. Res. 2003, 335, 1771-1785
-
So far there appears to be only one reported example of the shifting of the conformational equilibrium by the orienting medium: P. Berthault, D. Jeannerat, F. Camerel, F. A. Salgado, Y. Boulard, J.-C. P. Gabriel, H. Desvaux, Carbohydr. Res. 2003, 335, 1771-1785.
-
-
-
-
33
-
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70349910784
-
-
A population scan (as in Figure 1) performed for arbitrarily oriented conformers by using one common order tensor (see the Supporting Information) illustrates the necessity of a physically sound transformation of coordinates.
-
A population scan (as in Figure 1) performed for arbitrarily oriented conformers by using one common order tensor (see the Supporting Information) illustrates the necessity of a physically sound transformation of coordinates.
-
-
-
-
34
-
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36149010019
-
-
C. Eckart, Phys. Rev. 1935, 47, 552-558.
-
(1935)
Phys. Rev
, vol.47
, pp. 552-558
-
-
Eckart, C.1
-
37
-
-
0000696396
-
-
R. Berger, C. Fischer, M. Klessinger, J. Phys. Chem. A 1998, 102, 7157-7167.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7157-7167
-
-
Berger, R.1
Fischer, C.2
Klessinger, M.3
-
38
-
-
37549037502
-
-
H.-C. Jankowiak, J. L. Stuber, R. Berger, J. Chem. Phys. 2007, 127, 234101.
-
(2007)
J. Chem. Phys
, vol.127
, pp. 234101
-
-
Jankowiak, H.-C.1
Stuber, J.L.2
Berger, R.3
-
39
-
-
70349944851
-
-
Equation (2) has the same meaning as that presented in Ref. [12]. The population used in that study, however, was extracted from J coupling constants and was not varied.
-
Equation (2) has the same meaning as that presented in Ref. [12]. The population used in that study, however, was extracted from J coupling constants and was not varied.
-
-
-
-
40
-
-
70349918977
-
-
Owing to symmetry, the number of independent order parameters can also be smaller than five
-
Owing to symmetry, the number of independent order parameters can also be smaller than five.
-
-
-
-
41
-
-
70349899443
-
-
To ensure that we had well-defined order parameters, we checked that the rank of each directional cosine matrix was five (number of order parameters) and that its condition number was sufficiently small. These criteria were fulfilled for both diastereoisomers (1 and 2).
-
To ensure that we had well-defined order parameters, we checked that the rank of each directional cosine matrix was five (number of order parameters) and that its condition number was sufficiently small. These criteria were fulfilled for both diastereoisomers (1 and 2).
-
-
-
-
42
-
-
0032528033
-
-
For a q factor that does not contain experimental errors, see: G. Cornilescu, J. L. Marquardt, M. Ottiger, A. Bax, J. Am. Chem. Soc. 1998, 120, 6836-6837.
-
For a q factor that does not contain experimental errors, see: G. Cornilescu, J. L. Marquardt, M. Ottiger, A. Bax, J. Am. Chem. Soc. 1998, 120, 6836-6837.
-
-
-
-
43
-
-
0033145058
-
-
J. A. Losonczi, M. Andree, M. W. F. Fischer, J. H. Prestegard, J. Magn. Reson. 1999, 138, 334-342.
-
(1999)
J. Magn. Reson
, vol.138
, pp. 334-342
-
-
Losonczi, J.A.1
Andree, M.2
Fischer, M.W.F.3
Prestegard, J.H.4
-
45
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-
70349896371
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-
A cross-validation procedure was performed by removing in turn each of the 22 RDCs and performing the analysis with the remaining 21 RDCs. The results are shown in Figures SI4 (common-order-tensor approximation) and SI5 (multitensor approximation) in the Supporting Information.
-
A cross-validation procedure was performed by removing in turn each of the 22 RDCs and performing the analysis with the remaining 21 RDCs. The results are shown in Figures SI4 (common-order-tensor approximation) and SI5 (multitensor approximation) in the Supporting Information.
-
-
-
-
46
-
-
70349926339
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-
In practice, the parameters are determined by constructing one large S vector containing all linearly independent order parameters in one column.
-
In practice, the parameters are determined by constructing one large S vector containing all linearly independent order parameters in one column.
-
-
-
-
47
-
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70349912816
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-
We again verified that enough independent RDCs were available by checking that the rank of the (combined) directional cosine matrix was five times the number of conformers (ten for the two conformers used in this study) and that its condition number was sufficiently small. These criteria were fulfilled for both diastereoisomers (1 and 2).
-
We again verified that enough independent RDCs were available by checking that the rank of the (combined) directional cosine matrix was five times the number of conformers (ten for the two conformers used in this study) and that its condition number was sufficiently small. These criteria were fulfilled for both diastereoisomers (1 and 2).
-
-
-
-
48
-
-
0034480326
-
-
J. H. Prestegard, H. M. AlHashimi, J. R. Tolman, Q. Rev. Biophys. 2000, 33, 371-424.
-
(2000)
Q. Rev. Biophys
, vol.33
, pp. 371-424
-
-
Prestegard, J.H.1
AlHashimi, H.M.2
Tolman, J.R.3
-
49
-
-
0035925113
-
-
J. R. Tolman, H. M. Al Hashimi, L. E. Kay, J. H. Prestegard, J. Am. Chem. Soc. 2001, 123, 1416-1424.
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 1416-1424
-
-
Tolman, J.R.1
Al Hashimi, H.M.2
Kay, L.E.3
Prestegard, J.H.4
-
50
-
-
0000721961
-
-
J. W. Emsley, G. R. Luckhurst, C.P. Stockley, Proc. R. Soc. London Ser. A 1982, 381, 117-138.
-
(1982)
Proc. R. Soc. London Ser. A
, vol.381
, pp. 117-138
-
-
Emsley, J.W.1
Luckhurst, G.R.2
Stockley, C.P.3
-
51
-
-
36449007561
-
-
D. Catalano, L. Di Bari, C. A. Veracini, G. N. Shilstone, C. Zannoni, J. Chem. Phys. 1991, 94, 3928-3935.
-
(1991)
J. Chem. Phys
, vol.94
, pp. 3928-3935
-
-
Catalano, D.1
Di Bari, L.2
Veracini, C.A.3
Shilstone, G.N.4
Zannoni, C.5
-
52
-
-
0037140778
-
-
B. Stevensson, C. Landersjö, G. Widmalm, A. Maliniak, J. Am. Chem. Soc. 2002, 124, 5946-5947.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 5946-5947
-
-
Stevensson, B.1
Landersjö, C.2
Widmalm, G.3
Maliniak, A.4
-
53
-
-
0042513515
-
-
B. Stevensson, D. Sandström, A. Maliniak, J. Chem. Phys. 2003, 119, 2738-2746.
-
(2003)
J. Chem. Phys
, vol.119
, pp. 2738-2746
-
-
Stevensson, B.1
Sandström, D.2
Maliniak, A.3
-
54
-
-
23844437608
-
-
J. Thaning, B. Stevensson, A. Maliniak, J. Chem. Phys. 2005, 123, 044507.
-
(2005)
J. Chem. Phys
, vol.123
, pp. 044507
-
-
Thaning, J.1
Stevensson, B.2
Maliniak, A.3
-
55
-
-
70349933467
-
-
C. Landersjö, B. Stevensson, R. Eklund, J. Östervall, P. Söderman, G. Widmalm, A. Maliniak, J. Biomol. NMR 2006, 35, 89101.
-
(2006)
J. Biomol. NMR
, vol.35
, pp. 89101
-
-
Landersjö, C.1
Stevensson, B.2
Eklund, R.3
Östervall, J.4
Söderman, P.5
Widmalm, G.6
Maliniak, A.7
-
56
-
-
49149090204
-
-
J. Thaning, B. Stevenson, J. Östervall, K. J. Naidoo, G. Widmalm, A. Maliniak, J. Phys. Chem. B 2008, 112, 8434-8436.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 8434-8436
-
-
Thaning, J.1
Stevenson, B.2
Östervall, J.3
Naidoo, K.J.4
Widmalm, G.5
Maliniak, A.6
-
57
-
-
0004161838
-
-
3rd ed, Cambridge University Press, Cambridge
-
W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, Numerical Recipes: The Art of Scientific Computing, 3rd ed., Cambridge University Press, Cambridge, 2007.
-
(2007)
Numerical Recipes: The Art of Scientific Computing
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
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