Conformational analysis of methyl β-cellobioside by ROESY NMR spectroscopy and MD simulations in combination with the CROSREL method

L.M.J. Kroon-Batenburg; J. Kroon; B.R. Leeflang; J.F.G. Vliegenthart

doi:10.1016/0008-6215(93)80057-L

Conformational analysis of methyl β-cellobioside by ROESY NMR spectroscopy and MD simulations in combination with the CROSREL method

L.M.J. Kroon-Batenburg, J. Kroon, B.R. Leeflang, J.F.G. Vliegenthart

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

Methyl β-cellobioside has been studied extensively by molecular dynamics (MD) simulations in water and by ROESY NMR spectroscopy in order to establish its solution structure. The MD simulations were started with four significantly different minimal energy conformations. The MD trajectories were analysed with respect to interproton distances and mobility, in order to find models for application in the analysis of NMR data. The ROESY spectra were analysed by using the CROSREL method, which allows quantitative analysis of ROESY spectra through correction for the offset dependence and incorporation of HOHAHA transfer estimates. These results were compared with data obtained from an initial rate analysis of the ROESY data and with the MD data. It is concluded that methyl β-cellobioside in aqueous solution is in the same extended conformation that is also found in the solid state.

Original language	English
Pages (from-to)	21-42
Number of pages	22
Journal	Carbohydrate Research
Volume	245
Issue number	1
DOIs	https://doi.org/10.1016/0008-6215(93)80057-L
Publication status	Published - 1 Jun 1993

Keywords

methyl beta cellobioside
oligosaccharide
unclassified drug
article
carbohydrate analysis
chemical structure
nuclear magnetic resonance

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10.1016/0008-6215(93)80057-L

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title = "Conformational analysis of methyl β-cellobioside by ROESY NMR spectroscopy and MD simulations in combination with the CROSREL method",

abstract = "Methyl β-cellobioside has been studied extensively by molecular dynamics (MD) simulations in water and by ROESY NMR spectroscopy in order to establish its solution structure. The MD simulations were started with four significantly different minimal energy conformations. The MD trajectories were analysed with respect to interproton distances and mobility, in order to find models for application in the analysis of NMR data. The ROESY spectra were analysed by using the CROSREL method, which allows quantitative analysis of ROESY spectra through correction for the offset dependence and incorporation of HOHAHA transfer estimates. These results were compared with data obtained from an initial rate analysis of the ROESY data and with the MD data. It is concluded that methyl β-cellobioside in aqueous solution is in the same extended conformation that is also found in the solid state.",

keywords = "methyl beta cellobioside, oligosaccharide, unclassified drug, article, carbohydrate analysis, chemical structure, nuclear magnetic resonance",

author = "L.M.J. Kroon-Batenburg and J. Kroon and B.R. Leeflang and J.F.G. Vliegenthart",

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T1 - Conformational analysis of methyl β-cellobioside by ROESY NMR spectroscopy and MD simulations in combination with the CROSREL method

AU - Kroon-Batenburg, L.M.J.

AU - Kroon, J.

AU - Leeflang, B.R.

AU - Vliegenthart, J.F.G.

PY - 1993/6/1

Y1 - 1993/6/1

N2 - Methyl β-cellobioside has been studied extensively by molecular dynamics (MD) simulations in water and by ROESY NMR spectroscopy in order to establish its solution structure. The MD simulations were started with four significantly different minimal energy conformations. The MD trajectories were analysed with respect to interproton distances and mobility, in order to find models for application in the analysis of NMR data. The ROESY spectra were analysed by using the CROSREL method, which allows quantitative analysis of ROESY spectra through correction for the offset dependence and incorporation of HOHAHA transfer estimates. These results were compared with data obtained from an initial rate analysis of the ROESY data and with the MD data. It is concluded that methyl β-cellobioside in aqueous solution is in the same extended conformation that is also found in the solid state.

AB - Methyl β-cellobioside has been studied extensively by molecular dynamics (MD) simulations in water and by ROESY NMR spectroscopy in order to establish its solution structure. The MD simulations were started with four significantly different minimal energy conformations. The MD trajectories were analysed with respect to interproton distances and mobility, in order to find models for application in the analysis of NMR data. The ROESY spectra were analysed by using the CROSREL method, which allows quantitative analysis of ROESY spectra through correction for the offset dependence and incorporation of HOHAHA transfer estimates. These results were compared with data obtained from an initial rate analysis of the ROESY data and with the MD data. It is concluded that methyl β-cellobioside in aqueous solution is in the same extended conformation that is also found in the solid state.

KW - methyl beta cellobioside

KW - oligosaccharide

KW - unclassified drug

KW - article

KW - carbohydrate analysis

KW - chemical structure

KW - nuclear magnetic resonance

U2 - 10.1016/0008-6215(93)80057-L

DO - 10.1016/0008-6215(93)80057-L

M3 - Article

SN - 0008-6215

VL - 245

SP - 21

EP - 42

JO - Carbohydrate Research

JF - Carbohydrate Research

IS - 1

ER -

Conformational analysis of methyl β-cellobioside by ROESY NMR spectroscopy and MD simulations in combination with the CROSREL method

Abstract

Keywords

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