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The conformational study of β-D-GlcA-(1,4) -L-Rha in solution by NMR and molecular dynamics simulations

Publication ,  Journal Article
You, L; Liu, Q; Shi, Y; Wang, CX; Lahaye, M; Tran, V
Published in: Chemical Physics
November 15, 1997

The conformation and the dynamics of a disaccharide, β-D-GlcA-(1,4)-L-Rha (GR) in aqueous solution are studied using nuclear magnetic resonance (NMR) and unrestrained molecular dynamics (MD). NMR experiments reveal that the solution conformation of GR is insensitive to the orientation of the anomeric proton at the reducing residue. Distance ratios of proton pairs and J coupling constants obtained from the MD simulation in solution are found to be in good accordance with the corresponding experimental data. Comparison between the results from MD simulation in vacuo and those in solution shows that the solvent has little influence on the conformation of either sugar ring, but it has strong influence on the conformation of the glycosidic bond as well as that of the carboxyl group in the glucuronic acid (GlcA). The dynamic behaviors of the GR molecule in solution are also found quite different from those in vacuo. The influence of the solvent is mainly ascribed to formation of intermolecular hydrogen bonds between water and the solute molecule, instead of those intramolecular hydrogen bonds formed in vacuo. 1 © 1997 Elsevier Science B.V.

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Published In

Chemical Physics

DOI

ISSN

0301-0104

Publication Date

November 15, 1997

Volume

224

Issue

1

Start / End Page

81 / 94

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

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You, L., Liu, Q., Shi, Y., Wang, C. X., Lahaye, M., & Tran, V. (1997). The conformational study of β-D-GlcA-(1,4) -L-Rha in solution by NMR and molecular dynamics simulations. Chemical Physics, 224(1), 81–94. https://doi.org/10.1016/S0301-0104(97)00246-2
You, L., Q. Liu, Y. Shi, C. X. Wang, M. Lahaye, and V. Tran. “The conformational study of β-D-GlcA-(1,4) -L-Rha in solution by NMR and molecular dynamics simulations.” Chemical Physics 224, no. 1 (November 15, 1997): 81–94. https://doi.org/10.1016/S0301-0104(97)00246-2.
You L, Liu Q, Shi Y, Wang CX, Lahaye M, Tran V. The conformational study of β-D-GlcA-(1,4) -L-Rha in solution by NMR and molecular dynamics simulations. Chemical Physics. 1997 Nov 15;224(1):81–94.
You, L., et al. “The conformational study of β-D-GlcA-(1,4) -L-Rha in solution by NMR and molecular dynamics simulations.” Chemical Physics, vol. 224, no. 1, Nov. 1997, pp. 81–94. Scopus, doi:10.1016/S0301-0104(97)00246-2.
You L, Liu Q, Shi Y, Wang CX, Lahaye M, Tran V. The conformational study of β-D-GlcA-(1,4) -L-Rha in solution by NMR and molecular dynamics simulations. Chemical Physics. 1997 Nov 15;224(1):81–94.
Journal cover image

Published In

Chemical Physics

DOI

ISSN

0301-0104

Publication Date

November 15, 1997

Volume

224

Issue

1

Start / End Page

81 / 94

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences