메뉴 건너뛰기




Volumn 117, Issue 47, 2013, Pages 14709-14722

Conformation and Dynamics at a Flexible Glycosidic Linkage Revealed by NMR Spectroscopy and Molecular Dynamics Simulations: Analysis of β-L-Fucp-(1→6)-a-D-Glcp-OMe in Water Solution

Author keywords

[No Author keywords available]

Indexed keywords

AXIALLY SYMMETRIC; CONFORMATIONAL DISTRIBUTION; DIFFUSIVE PROPERTIES; GLYCOSIDIC LINKAGES; LIBRATIONAL MOTIONS; MOLECULAR DYNAMICS SIMULATIONS; RELAXATION RATES; ROTATIONAL ANISOTROPY;

EID: 84891362616     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp409985h     Document Type: Article
Times cited : (24)

References (68)
  • 2
    • 0032985340 scopus 로고    scopus 로고
    • Structure and conformation of complex carbohydrates of glycoproteins, glycolipids, and bacterial polysaccharides
    • Bush, C. A.; Martin-Pastor, M.; Imberty, A. Structure and Conformation of Complex Carbohydrates of Glycoproteins, Glycolipids, and Bacterial Polysaccharides. Annu. Rev. Biophys. Biomol. Struct. 1999, 28, 269-293.
    • (1999) Annu. Rev. Biophys. Biomol. Struct. , vol.28 , pp. 269-293
    • Bush, C.A.1    Martin-Pastor, M.2    Imberty, A.3
  • 3
    • 72649089798 scopus 로고    scopus 로고
    • Glycan flexibility: Insights into nanosecond dynamics from a microsecond molecular dynamics simulation explaining an unusual nuclear overhauser effect
    • Landstrom, J.; Widmalm, G. Glycan Flexibility: Insights into Nanosecond Dynamics from a Microsecond Molecular Dynamics Simulation Explaining an Unusual Nuclear Overhauser Effect. Carbohydr. Res. 2010, 345, 330-333.
    • (2010) Carbohydr. Res. , vol.345 , pp. 330-333
    • Landstrom, J.1    Widmalm, G.2
  • 4
    • 84859364051 scopus 로고    scopus 로고
    • Assigning kinetic 3d-signatures to glycocodes
    • Sattelle, B. M.; Almond, A. Assigning Kinetic 3D-Signatures to Glycocodes. Phys. Chem. Chem. Phys. 2012, 14, 5843-5848.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 5843-5848
    • Sattelle, B.M.1    Almond, A.2
  • 5
    • 78751674922 scopus 로고    scopus 로고
    • Conformational properties of methyl β-maltoside and methyl α-and β-cellobioside disaccharides
    • Hatcher, E.; Sawen, E.; Widmalm, G.; MacKerell, A. D., Jr. Conformational Properties of Methyl β-Maltoside and Methyl α-and β-Cellobioside Disaccharides. J. Phys. Chem. B 2011, 115, 597-608.
    • (2011) J. Phys. Chem. B , vol.115 , pp. 597-608
    • Hatcher, E.1    Sawen, E.2    Widmalm, G.3    MacKerell Jr., A.D.4
  • 6
    • 84959938537 scopus 로고
    • A conformational study of hydroxymethyl groups in carbohydrates investigated by 1h nmr spectroscopy
    • Bock, K.; Duus, J. Ø. A Conformational Study of Hydroxymethyl Groups in Carbohydrates Investigated by 1H NMR Spectroscopy. J. Carbohydr. Chem. 1994, 13, 513-543.
    • (1994) J. Carbohydr. Chem. , vol.13 , pp. 513-543
    • Bock, K.1    Duus, J.2
  • 7
    • 0037039955 scopus 로고    scopus 로고
    • Hydroxymethyl group conformation in saccharides: Structural dependencies of 2jhh, 3jhh, and 1jch spin-spin coupling constants
    • Stenutz, R.; Carmichael, I.; Widmalm, G.; Serianni, A. S. Hydroxymethyl Group Conformation in Saccharides: Structural Dependencies of 2JHH, 3JHH, and 1JCH Spin-Spin Coupling Constants. J. Org. Chem. 2002, 67, 949-958.
    • (2002) J. Org. Chem. , vol.67 , pp. 949-958
    • Stenutz, R.1    Carmichael, I.2    Widmalm, G.3    Serianni, A.S.4
  • 8
    • 33746024043 scopus 로고    scopus 로고
    • Reconciling solvent effects on rotamer populations in carbohydrates -a joint md and nmr analysis
    • Gonzalez-Outeirino, J.; Kirschner, K. N.; Thobhani, S.; Woods, R. J. Reconciling Solvent Effects on Rotamer Populations in Carbohydrates -A Joint MD and NMR Analysis. Can. J. Chem. 2006, 84, 569-579.
    • (2006) Can. J. Chem. , vol.84 , pp. 569-579
    • Gonzalez-Outeirino, J.1    Kirschner, K.N.2    Thobhani, S.3    Woods, R.J.4
  • 9
    • 57949100084 scopus 로고    scopus 로고
    • Stereoelectronic and solvation effects determine hydroxymethyl conformational preferences in monosaccharides
    • Barnett, C. B.; Naidoo, K. J. Stereoelectronic and Solvation Effects Determine Hydroxymethyl Conformational Preferences in Monosaccharides. J. Phys. Chem. B 2008, 112, 15450-15459.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 15450-15459
    • Barnett, C.B.1    Naidoo, K.J.2
  • 10
    • 33947091734 scopus 로고
    • Gauche effect. Stereochemical consequences of adjacent electron pairs and polar bonds
    • Wolfe, S. Gauche Effect. Stereochemical Consequences of Adjacent Electron Pairs and Polar Bonds. Acc. Chem. Res. 1972, 5, 102-111.
    • (1972) Acc. Chem. Res. , vol.5 , pp. 102-111
    • Wolfe, S.1
  • 11
    • 34548262693 scopus 로고    scopus 로고
    • Is there a general rule for the gauche effect in the conformational isomerism of 1,2-disubstituted ethanes
    • Freitas, M. P.; Rittner, R. Is There a General Rule for the Gauche Effect in the Conformational Isomerism of 1,2-Disubstituted Ethanes? J. Phys. Chem. A 2007, 111, 7233-7236.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 7233-7236
    • Freitas, M.P.1    Rittner, R.2
  • 12
    • 0001327831 scopus 로고
    • The structure of molecules containing cyclohexane or pyranose rings
    • Hassel, O.; Ottar, B. The Structure of Molecules Containing Cyclohexane or Pyranose Rings. Acta Chem. Scand. 1947, 1, 929-943.
    • (1947) Acta Chem. Scand. , vol.1 , pp. 929-943
    • Hassel, O.1    Ottar, B.2
  • 13
    • 0026848772 scopus 로고
    • Analysis of conformationally restricted models for the (1→6)-branch of asparagine-linked oligosaccharides by N.M.R.-spectroscopy and hsea calculation
    • Bock, K.; Duus, J. Ø.; Hindsgaul, O.; Lindh, I. Analysis of Conformationally Restricted Models for the (1→6)-Branch of Asparagine-Linked Oligosaccharides by n.m.r.-Spectroscopy and HSEA Calculation. Carbohydr. Res. 1992, 228, 1-20.
    • (1992) Carbohydr. Res. , vol.228 , pp. 1-20
    • Bock, K.1    Duus, J.2    Hindsgaul, O.3    Lindh, I.4
  • 14
    • 3242888034 scopus 로고    scopus 로고
    • Nmr and molecular modeling studies of the interaction between wheat germ agglutinin and the β-d-glcpnac-(1→6)-α-d-manp epitope present in glycoproteins of tumor cells
    • Lycknert, K.; Edblad, M.; Imberty, A.; Widmalm, G. NMR and Molecular Modeling Studies of the Interaction Between Wheat Germ Agglutinin and the β-D-GlcpNAc-(1→6)-α-D-Manp Epitope Present in Glycoproteins of Tumor Cells. Biochemistry 2004, 43, 9647-9654.
    • (2004) Biochemistry , vol.43 , pp. 9647-9654
    • Lycknert, K.1    Edblad, M.2    Imberty, A.3    Widmalm, G.4
  • 15
    • 1542285296 scopus 로고    scopus 로고
    • A hydration study of (1→4) and (1→6) linked α-glucans by comparative 10 ns molecular dynamics simulations and 500-mhz nmr
    • Corzana, F.; Motawia, M. S.; Herve du Penhoat, C.; Perez, S.; Tschampel, S. M.; Woods, R. J.; Engelsen, S. B. A Hydration Study of (1→4) and (1→6) Linked α-Glucans by Comparative 10 ns Molecular Dynamics Simulations and 500-MHz NMR. J. Comput. Chem. 2004, 25, 573-586.
    • (2004) J. Comput. Chem. , vol.25 , pp. 573-586
    • Corzana, F.1    Motawia, M.S.2    Herve Du Penhoat, C.3    Perez, S.4    Tschampel, S.M.5    Woods, R.J.6    Engelsen, S.B.7
  • 16
    • 46449115657 scopus 로고    scopus 로고
    • Conformational analysis of β-glycosidic linkages in 13c-labeled glucobiosides using inter-residue scalar coupling constants
    • Olsson, U.; Serianni, A. S.; Stenutz, R. Conformational Analysis of β-Glycosidic Linkages in 13C-Labeled Glucobiosides Using Inter-Residue Scalar Coupling Constants. J. Phys. Chem. B 2008, 112, 4447-4453.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 4447-4453
    • Olsson, U.1    Serianni, A.S.2    Stenutz, R.3
  • 17
    • 69749105434 scopus 로고    scopus 로고
    • Conformational flexibility and dynamics of two (1→6)-linked disaccharides related to an oligosaccharide epitope expressed on malignant tumour cells
    • Olsson, U.; Sawen, E.; Stenutz, R.; Widmalm, G. Conformational Flexibility and Dynamics of Two (1→6)-Linked Disaccharides Related to an Oligosaccharide Epitope Expressed on Malignant Tumour Cells. Chem. Eur. J. 2009, 15, 8886-8894.
    • (2009) Chem. Eur. J. , vol.15 , pp. 8886-8894
    • Olsson, U.1    Sawen, E.2    Stenutz, R.3    Widmalm, G.4
  • 18
    • 77955659423 scopus 로고    scopus 로고
    • Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling
    • Peric-Hassler, L.; Hansen, H. S.; Baron, R.; Hunenberger, P. H. Conformational Properties of Glucose-Based Disaccharides Investigated Using Molecular Dynamics Simulations with Local Elevation Umbrella Sampling. Carbohydr. Res. 2010, 345, 1781-1801.
    • (2010) Carbohydr. Res. , vol.345 , pp. 1781-1801
    • Peric-Hassler, L.1    Hansen, H.S.2    Baron, R.3    Hunenberger, P.H.4
  • 19
    • 0028434208 scopus 로고
    • Relaxed-residue conformational mapping of the three linkage bonds of isomaltose and gentiobiose with mm3 (92
    • Dowd, M. K.; Reilly, P. J.; French, A. D. Relaxed-Residue Conformational Mapping of the Three Linkage Bonds of Isomaltose and Gentiobiose with MM3(92). Biopolymers 1994, 34, 625-638.
    • (1994) Biopolymers , vol.34 , pp. 625-638
    • Dowd, M.K.1    Reilly, P.J.2    French, A.D.3
  • 20
    • 33744818146 scopus 로고    scopus 로고
    • Conformational and dynamical properties of disaccharides in water: A molecular dynamics study
    • Pereira, C. S.; Kony, D.; Baron, R.; Muller, M.; van Gunsteren, W. F.; Hunenberger, P. H. Conformational and Dynamical Properties of Disaccharides in Water: A Molecular Dynamics Study. Biophys. J. 2006, 90, 4337-4344.
    • (2006) Biophys. J. , vol.90 , pp. 4337-4344
    • Pereira, C.S.1    Kony, D.2    Baron, R.3    Muller, M.4    Van Gunsteren, W.F.5    Hunenberger, P.H.6
  • 21
    • 73449099648 scopus 로고    scopus 로고
    • An integrated approach to nmr spin relaxation in flexible biomolecules: Application to β-d-glucopyranosyl-(1→6)-α-d-mannopyranosyl-ome
    • Zerbetto, M.; Polimeno, A.; Kotsyubynskyy, D.; Ghalebani, L.; Kowalewski, J.; Meirovitch, E.; Olsson, U.; Widmalm, G. An Integrated Approach to NMR Spin Relaxation in Flexible Biomolecules: Application to β-D-Glucopyranosyl- (1→6)-α-D-Mannopyranosyl-OMe. J. Chem. Phys. 2009, 131, 234501.
    • (2009) J Chem. Phys. , vol.131 , pp. 234501
    • Zerbetto, M.1    Polimeno, A.2    Kotsyubynskyy, D.3    Ghalebani, L.4    Kowalewski, J.5    Meirovitch, E.6    Olsson, U.7    Widmalm, G.8
  • 22
    • 84866517798 scopus 로고    scopus 로고
    • Structural analyses of mannose pentasaccharide of high mannose type oligosaccharides by 1d and 2d nmr spectroscopy
    • Kubota, Y.; Hori, H.; Sawa, R.; Seki, H.; Uzawa, J. Structural Analyses of Mannose Pentasaccharide of High Mannose Type Oligosaccharides by 1D and 2D NMR Spectroscopy. Magn. Reson. Chem. 2012, 50, 659-664.
    • (2012) Magn. Reson. Chem. , vol.50 , pp. 659-664
    • Kubota, Y.1    Hori, H.2    Sawa, R.3    Seki, H.4    Uzawa, J.5
  • 24
    • 37049090382 scopus 로고
    • Synthesis and nuclear magnetic resonance studies of some l-fucosyl-containing disaccharides
    • Baumann, H.; Jansson, P.-E.; Kenne, L. Synthesis and Nuclear Magnetic Resonance Studies of Some L-Fucosyl-Containing Disaccharides. J. Chem. Soc., Perkin Trans. 1 1991, 2229-2233.
    • (1991) Perkin Trans. J. Chem. Soc. , vol.1 , pp. 2229-2233
    • Baumann, H.1    Jansson, P.-E.2    Kenne, L.3
  • 26
    • 33747874895 scopus 로고    scopus 로고
    • Revisiting the initial rate approximation in kinetic noe measurements
    • Hu, H.; Krishnamurthy, K. Revisiting the Initial Rate Approximation in Kinetic NOE Measurements. J. Magn. Reson. 2006, 182, 173-177.
    • (2006) J. Magn. Reson. , vol.182 , pp. 173-177
    • Hu, H.1    Krishnamurthy, K.2
  • 28
    • 0001582736 scopus 로고
    • A novel method for determining internuclear distances and correlation times from nmr cross-relaxation rates
    • Davis, D. G. A Novel Method for Determining Internuclear Distances and Correlation Times from NMR Cross-Relaxation Rates. J. Am. Chem. Soc. 1987, 109, 3471-3472.
    • (1987) J. Am. Chem. Soc. , vol.109 , pp. 3471-3472
    • Davis, D.G.1
  • 29
    • 0032477283 scopus 로고    scopus 로고
    • Determination of relative n-hn, n-c′, cα-c′, and cα-hα effective bond lengths in a protein by nmr in a dilute liquid crystalline phase
    • Ottiger, M.; Bax, A. Determination of Relative N-HN, N-C′, Cα-C′, and Cα-Hα Effective Bond Lengths in a Protein by NMR in a Dilute Liquid Crystalline Phase. J. Am. Chem. Soc. 1998, 120, 12334-12341.
    • (1998) J. Am. Chem. Soc. , vol.120 , pp. 12334-12341
    • Ottiger, M.1    Bax, A.2
  • 30
    • 33646719091 scopus 로고
    • Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules. 1. Theory and range of validity
    • Lipari, G.; Szabo, A. Model-Free Approach to the Interpretation of Nuclear Magnetic Resonance Relaxation in Macromolecules. 1. Theory and Range of Validity. J. Am. Chem. Soc. 1982, 104, 4546-4559.
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 4546-4559
    • Lipari, G.1    Szabo, A.2
  • 31
    • 0029550886 scopus 로고
    • Rotational diffusion anisotropy of human ubiquitin from 15n nmr relaxation
    • Tjandra, N.; Feller, S. E.; Pastor, R. W.; Bax, A. Rotational Diffusion Anisotropy of Human Ubiquitin from 15N NMR Relaxation. J. Am. Chem. Soc. 1995, 117, 12562-12566.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 12562-12566
    • Tjandra, N.1    Feller, S.E.2    Pastor, R.W.3    Bax, A.4
  • 32
    • 0033596303 scopus 로고    scopus 로고
    • Distinguishing anisotropy and flexibility of the pentasaccharide lnf-1 in solution by carbon-13 nmr relaxation and hydrodynamic modeling
    • Rundlof, T.; Venable, R. M.; Pastor, R. W.; Kowalewski, J.; Widmalm, G. Distinguishing Anisotropy and Flexibility of the Pentasaccharide LNF-1 in Solution by Carbon-13 NMR Relaxation and Hydrodynamic Modeling. J. Am. Chem. Soc. 1999, 121, 11847-11854.
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 11847-11854
    • Rundlof, T.1    Venable, R.M.2    Pastor, R.W.3    Kowalewski, J.4    Widmalm, G.5
  • 34
    • 33846626899 scopus 로고    scopus 로고
    • A 1h-nmr thermometer suitable for cryoprobes
    • Findeisen, M.; Brand, T.; Berger, S. A 1H-NMR Thermometer Suitable for Cryoprobes. Magn. Reson. Chem. 2007, 45, 175-178.
    • (2007) Magn. Reson. Chem. , vol.45 , pp. 175-178
    • Findeisen, M.1    Brand, T.2    Berger, S.3
  • 35
    • 0001650729 scopus 로고    scopus 로고
    • One-dimensional noe experiments using pulsed field gradients
    • Stott, K.; Keeler, J.; Van, Q. N.; Shaka, A. J. One-Dimensional, NOE Experiments Using Pulsed Field Gradients. J. Magn. Reson. 1997, 125, 302-324.
    • (1997) J. Magn. Reson. , vol.125 , pp. 302-324
    • Stott, K.1    Keeler, J.2    Van, Q.N.3    Shaka, A.J.4
  • 36
    • 0033527320 scopus 로고    scopus 로고
    • A conformational study of the vicinally branched trisaccharide β-d-glcp-(1→2)[β-d-glcp-(1→ 3)]α-d-manp-ome by nuclear overhauser effect spectroscopy (noesy) and transverse rotating-frame overhauser effect spectroscopy (troesy) experiments
    • Kjellberg, A.; Widmalm, G. A Conformational Study of the Vicinally Branched Trisaccharide β-D-Glcp-(1→2)[β-D-Glcp-(1→ 3)]α-D-Manp-OMe by Nuclear Overhauser Effect Spectroscopy (NOESY) and Transverse Rotating-Frame Overhauser Effect Spectroscopy (TROESY) Experiments. Biopolymers 1999, 50, 391-399.
    • (1999) Biopolymers , vol.50 , pp. 391-399
    • Kjellberg, A.1    Widmalm, G.2
  • 37
    • 9544253911 scopus 로고    scopus 로고
    • Extending the limits of the selective 1d noesy experiment with an improved selective tocsy edited preparation function
    • Hu, H.; Bradley, S. A.; Krishnamurthy, K. Extending the Limits of the Selective 1D NOESY Experiment with an Improved Selective TOCSY Edited Preparation Function. J. Magn. Reson. 2004, 171, 201-206.
    • (2004) J. Magn. Reson. , vol.171 , pp. 201-206
    • Hu, H.1    Bradley, S.A.2    Krishnamurthy, K.3
  • 38
    • 0029270246 scopus 로고
    • Short selective pulses for biochemical applications
    • Kupce, E.; Boyd, J.; Campbell, I. D. Short Selective Pulses for Biochemical Applications. J. Magn. Reson., Ser. B 1995, 106, 300-303.
    • (1995) J. Magn. Reson., Ser. B , vol.106 , pp. 300-303
    • Kupce, E.1    Boyd, J.2    Campbell, I.D.3
  • 39
    • 0042819665 scopus 로고    scopus 로고
    • Elimination of zero-quantum interference in two-dimensional nmr spectra
    • Thrippleton, M. J.; Keeler, J. Elimination of Zero-Quantum Interference in Two-Dimensional NMR Spectra. Angew. Chem., Int. Ed. 2003, 42, 3938-3941.
    • (2003) Angew. Chem., Int. Ed. , vol.42 , pp. 3938-3941
    • Thrippleton, M.J.1    Keeler, J.2
  • 40
    • 46149132175 scopus 로고
    • An improved method for the determination of cross-relaxation rates from noe data
    • Macura, S.; Farmer, B. T., II; Brown, L. R. An Improved Method for the Determination of Cross-Relaxation Rates from NOE Data. J. Magn. Reson. 1986, 70, 493-499.
    • (1986) J. Magn. Reson. , vol.70 , pp. 493-499
    • Macura, S.1    Farmer II, B.T.2    Brown, L.R.3
  • 41
    • 0001929604 scopus 로고    scopus 로고
    • General strategies for total-lineshape-type spectral analysis of nmr spectra using integral-transform iterator
    • Laatikainen, R.; Niemitz, M.; Weber, U.; Sundelin, J.; Hassinen, T.; Vepsalainen, J. General Strategies for Total-Lineshape-Type Spectral Analysis of NMR Spectra Using Integral-Transform Iterator. J. Magn. Reson., Ser. A 1996, 120, 1-10.
    • (1996) J. Magn. Reson., Ser. A , vol.120 , pp. 1-10
    • Laatikainen, R.1    Niemitz, M.2    Weber, U.3    Sundelin, J.4    Hassinen, T.5    Vepsalainen, J.6
  • 42
    • 0002602864 scopus 로고    scopus 로고
    • Measurement of j(h,h) and long-range j(x,h) coupling constants in small molecules
    • Meissner, A.; Sørensen, O. W. Measurement of J(H,H) and Long-Range J(X,H) Coupling Constants in Small Molecules. Broadband XLOC and J-HMBC. Magn. Reson. Chem. 2001, 39, 49-52.
    • (2001) Broadband XLOC and J-HMBC. Magn. Reson. Chem. , vol.39 , pp. 49-52
    • Meissner, A.1    Sørensen, O.W.2
  • 43
    • 0041894484 scopus 로고    scopus 로고
    • Hecade: Hmqc-and hsqc-based 2d nmr experiments for accurate and sensitive determination of heteronuclear coupling constants from e.cosy-type cross peaks
    • Kozminski, W.; Nanz, D. HECADE: HMQC-and HSQC-Based 2D NMR Experiments for Accurate and Sensitive Determination of Heteronuclear Coupling Constants from E.COSY-Type Cross Peaks. J. Magn. Reson. 1997, 124, 383-392.
    • (1997) J. Magn. Reson. , vol.124 , pp. 383-392
    • Kozminski, W.1    Nanz, D.2
  • 44
    • 58149362694 scopus 로고
    • An improved diffusion-ordered spectroscopy experiment incorporating bipolar-gradient pulses
    • Wu, D. H.; Chen, A. D.; Johnson, C. S. An Improved Diffusion-Ordered Spectroscopy Experiment Incorporating Bipolar-Gradient Pulses. J. Magn. Reson., Ser. A 1995, 115, 260-264.
    • (1995) J. Magn. Reson., Ser. A , vol.115 , pp. 260-264
    • Wu, D.H.1    Chen, A.D.2    Johnson, C.S.3
  • 45
    • 33646376290 scopus 로고
    • Spin diffusion measurements: Spin echoes in the presence of a time-dependent field gradient
    • Stejskal, E. O.; Tanner, J. E. Spin Diffusion Measurements: Spin Echoes in the Presence of a Time-Dependent Field Gradient. J. Chem. Phys. 1965, 42, 288-292.
    • (1965) J Chem. Phys. , vol.42 , pp. 288-292
    • Stejskal, E.O.1    Tanner, J.E.2
  • 46
    • 0035744178 scopus 로고    scopus 로고
    • Accurate measurement of translational diffusion coefficients: A practical method to account for nonlinear gradients
    • Damberg, P.; Jarvet, J.; Graslund, A. Accurate Measurement of Translational Diffusion Coefficients: A Practical Method to Account for Nonlinear Gradients. J. Magn. Reson. 2001, 148, 343-348.
    • (2001) J. Magn. Reson. , vol.148 , pp. 343-348
    • Damberg, P.1    Jarvet, J.2    Graslund, A.3
  • 47
    • 34447569487 scopus 로고    scopus 로고
    • A new decoupling method for accurate quantification of polyethylene copolymer composition and triad sequence distribution with 13c nmr
    • Zhou, Z.; Kummerle, R.; Qiu, X.; Redwine, D.; Cong, R.; Taha, A.; Baugh, D.; Winniford, B. A New Decoupling Method for Accurate Quantification of Polyethylene Copolymer Composition and Triad Sequence Distribution with 13C NMR. J. Magn. Reson. 2007, 187, 225-233.
    • (2007) J. Magn. Reson. , vol.187 , pp. 225-233
    • Zhou, Z.1    Kummerle, R.2    Qiu, X.3    Redwine, D.4    Cong, R.5    Taha, A.6    Baugh, D.7    Winniford, B.8
  • 49
    • 0037436001 scopus 로고    scopus 로고
    • Molecular dynamics simulations of an oligosaccharide using a force field modified for carbohydrates
    • Eklund, R.; Widmalm, G. Molecular Dynamics Simulations of an Oligosaccharide Using a Force Field Modified for Carbohydrates. Carbohydr. Res. 2003, 338, 393-398.
    • (2003) Carbohydr. Res. , vol.338 , pp. 393-398
    • Eklund, R.1    Widmalm, G.2
  • 50
    • 0000951252 scopus 로고    scopus 로고
    • Effect of electrostatic force truncation on interfacial and transport properties of water
    • Feller, S. E.; Pastor, R. W.; Rojnuckarin, A.; Bogusz, S.; Brooks, B. R. Effect of Electrostatic Force Truncation on Interfacial and Transport Properties of Water. J. Phys. Chem. 1996, 100, 17011-17020.
    • (1996) J. Phys. Chem. , vol.100 , pp. 17011-17020
    • Feller, S.E.1    Pastor, R.W.2    Rojnuckarin, A.3    Bogusz, S.4    Brooks, B.R.5
  • 51
    • 33646940952 scopus 로고
    • Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
    • Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. Numerical Integration of the Cartesian Equations of Motion of a System With Constraints: Molecular Dynamics of n-Alkanes. J. Comput. Phys. 1977, 23, 327-341.
    • (1977) J. Comput. Phys. , vol.23 , pp. 327-341
    • Ryckaert, J.-P.1    Ciccotti, G.2    Berendsen, H.J.3
  • 52
    • 6444220229 scopus 로고    scopus 로고
    • System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
    • Yeh, I.-C.; Hummer, G. System-Size Dependence of Diffusion Coefficients and Viscosities From Molecular Dynamics Simulations With Periodic Boundary Conditions. J. Phys. Chem. B 2004, 108, 15873-15879.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 15873-15879
    • Yeh, I.-C.1    Hummer, G.2
  • 53
    • 77957311433 scopus 로고    scopus 로고
    • Comparing simulated and experimental translation and rotation constants: Range of validity for viscosity scaling
    • Venable, R. M.; Hatcher, E.; Guvench, O.; MacKerell, A. D., Jr.; Pastor, R. W. Comparing Simulated and Experimental Translation and Rotation Constants: Range of Validity for Viscosity Scaling. J. Phys. Chem. B 2010, 114, 12501-12507.
    • (2010) J. Phys. Chem. B , vol.114 , pp. 12501-12507
    • Venable, R.M.1    Hatcher, E.2    Guvench, O.3    MacKerell Jr., A.D.4    Pastor, R.W.5
  • 55
    • 10044298750 scopus 로고    scopus 로고
    • Correlated c-c and c-o bond conformations in saccharide hydroxymethyl groups: Parametrization and application of redundant 1h-"1h, 13c-1h, and 13c-13c nmr j-couplings
    • Thibaudeau, C.; Stenutz, R.; Hertz, B.; Klepach, T.; Zhao, S.; Qingquan, W.; Carmichael, I.; Serianni, A. S. Correlated C-C and C-O Bond Conformations in Saccharide Hydroxymethyl Groups: Parametrization and Application of Redundant 1H-1H, 13C-1H, and 13C-13C NMR J-Couplings. J. Am. Chem. Soc. 2004, 126, 15668-15685.
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 15668-15685
    • Thibaudeau, C.1    Stenutz, R.2    Hertz, B.3    Klepach, T.4    Zhao, S.5    Qingquan, W.6    Carmichael, I.7    Serianni, A.S.8
  • 56
    • 77955111339 scopus 로고    scopus 로고
    • Population distribution of flexible molecules from maximum entropy analysis using different priors as background information: Application to the ,ψ-conformational space of the α-(1→2)-linked mannose disaccharide present in n-and o-linked glycoprotein
    • Sawen, E.; Massad, T.; Landersjo, C.; Damberg, P.; Widmalm, G. Population Distribution of Flexible Molecules from Maximum Entropy Analysis using Different Priors as Background Information: Application to the ,ψ-Conformational Space of the α-(1→2)-Linked Mannose Disaccharide Present in N-and O-Linked Glycoprotein. Org. Biomol. Chem. 2010, 8, 3684-3695.
    • (2010) Org. Biomol. Chem. , vol.8 , pp. 3684-3695
    • Sawen, E.1    Massad, T.2    Landersjo, C.3    Damberg, P.4    Widmalm, G.5
  • 57
    • 17444392480 scopus 로고
    • Structure in liquid water: A study of spatial distribution functions
    • Svishchev, I. M.; Kusalik, P. G. Structure in Liquid Water: A Study of Spatial Distribution Functions. J. Chem. Phys. 1993, 99, 3049-3058.
    • (1993) J Chem. Phys. , vol.99 , pp. 3049-3058
    • Svishchev, I.M.1    Kusalik, P.G.2
  • 58
    • 0343811731 scopus 로고    scopus 로고
    • Internal motions and hydration of sucrose in a diluted water solution
    • Engelsen, S. B.; Perez, S. Internal Motions and Hydration of Sucrose in a Diluted Water Solution. J. Mol. Graphics Modell. 1997, 15, 122-131.
    • (1997) J. Mol. Graphics Modell. , vol.15 , pp. 122-131
    • Engelsen, S.B.1    Perez, S.2
  • 59
    • 84985666143 scopus 로고
    • Conformations of the hydroxymethyl group in crystalline aldohexopyranoses
    • Marchessault, R. H.; Perez, S. Conformations of the Hydroxymethyl Group in Crystalline Aldohexopyranoses. Biopolymers 1979, 18, 2369-2374.
    • (1979) Biopolymers , vol.18 , pp. 2369-2374
    • Marchessault, R.H.1    Perez, S.2
  • 60
    • 0003016299 scopus 로고
    • Crystallographic studies of carbohydrates
    • Jeffrey, G. A. Crystallographic Studies of Carbohydrates. Acta Crystallogr., Sect. B 1990, 46, 89-103.
    • (1990) Acta Crystallogr. Sect. B , vol.46 , pp. 89-103
    • Jeffrey, G.A.1
  • 61
    • 18444364010 scopus 로고
    • Concerning the tumbling motion of disaccharides in aqueous solution
    • Berry, J. M.; Hall, L. D.; Wong, K. F. Concerning the Tumbling Motion of Disaccharides in Aqueous Solution. Carbohydr. Res. 1977, 56, C16-C20.
    • (1977) Carbohydr. Res. , vol.56
    • Berry, J.M.1    Hall, L.D.2    Wong, K.F.3
  • 62
    • 0002676168 scopus 로고
    • Methyl β-lactoside: 600-mhz 1h-and 75-mhz 13c-n.m.r. Studies of 2h-and 13cenriched compounds
    • Hayes, M. L.; Serianni, A. S.; Barker, R. Methyl β-Lactoside: 600-MHz 1H-and 75-MHz 13C-N.M.R. Studies of 2H-and 13CEnriched Compounds. Carbohydr. Res. 1982, 100, 87-101.
    • (1982) Carbohydr. Res. , vol.100 , pp. 87-101
    • Hayes, M.L.1    Serianni, A.S.2    Barker, R.3
  • 63
    • 0001331889 scopus 로고    scopus 로고
    • Thermal offset viscosities of liquid h2o d2o and t2o
    • Cho, C. H.; Urquidi, J.; Singh, S.; Robinson, G. W. Thermal Offset Viscosities of Liquid H2O, D2O, and T2O. J. Phys. Chem. B 1999, 103, 1991-1994.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 1991-1994
    • Cho, C.H.1    Urquidi, J.2    Singh, S.3    Robinson, G.W.4
  • 64
    • 0002433133 scopus 로고
    • Techniques and applications of langevin dynamics simulations
    • In The Molecular Dynamics of Liquid Crystals; Luckhurst, G. R., Veracini, C. A., Eds.; Publishers: Dordrecht, The Netherlands
    • Pastor, R. W. Techniques and Applications of Langevin Dynamics Simulations. In The Molecular Dynamics of Liquid Crystals; Luckhurst, G. R., Veracini, C. A., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1994; pp 85-138.
    • (1994) Kluwer Academic , pp. 85-138
    • Pastor, R.W.1
  • 65
    • 0000130888 scopus 로고
    • Modeling carbohydrate conformations from nmr data: Maximum entropy rotameric distribution about the c5-c6 bond in gentiobiose
    • Poppe, L. Modeling Carbohydrate Conformations from NMR Data: Maximum Entropy Rotameric Distribution about the C5-C6 bond in Gentiobiose. J. Am. Chem. Soc. 1993, 115, 8421-8426.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 8421-8426
    • Poppe, L.1
  • 66
    • 84972839099 scopus 로고
    • Soluble spin-label as a nmr relaxation probe in the study of the enzyme-substrate complexes
    • Rossi, C.; Marchettini, N. Soluble Spin-Label as a NMR Relaxation Probe in the Study of the Enzyme-Substrate Complexes. Spectrosc. Lett. 1994, 27, 1289-1298.
    • (1994) Spectrosc. Lett. , vol.27 , pp. 1289-1298
    • Rossi, C.1    Marchettini, N.2
  • 67
    • 0035942932 scopus 로고    scopus 로고
    • Molecular dynamics and nmr study of the α(1→4) and α(1→6) glycosidic linkages: Maltose and isomaltose
    • Best, R. B.; Jackson, G. E.; Naidoo, K. J. Molecular Dynamics and NMR Study of the α(1→4) and α(1→6) Glycosidic Linkages: Maltose and Isomaltose. J. Phys. Chem. B 2001, 105, 4742-4751.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 4742-4751
    • Best, R.B.1    Jackson, G.E.2    Naidoo, K.J.3
  • 68
    • 84871554581 scopus 로고    scopus 로고
    • Stochastic modeling of flexible biomolecules applied to nmr relaxation. 2. Interpretation of complex dynamics in linear oligosaccharides
    • Kotsyubynskyy, D.; Zerbetto, M.; Soltesova, M.; Engstrom, O.; Pendrill, R.; Kowalewski, J.; Widmalm, G.; Polimeno, A. Stochastic Modeling of Flexible Biomolecules Applied to NMR Relaxation. 2. Interpretation of Complex Dynamics in Linear Oligosaccharides. J. Phys. Chem. B 2012, 116, 14541-14555.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 14541-14555
    • Kotsyubynskyy, D.1    Zerbetto, M.2    Soltesova, M.3    Engstrom, O.4    Pendrill, R.5    Kowalewski, J.6    Widmalm, G.7    Polimeno, A.8


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.