1995
DOI: 10.1016/0008-6215(95)00061-w
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Abstract: Conformational analysis of alpha-D-Man p-(1-->6)-alpha-D-Man p1-OMe, by a combination of extensive molecular dynamics calculations in water and ROE buildup series, afforded two main minima, namely, phi/psi = 95/-178 and phi/psi = 140/-185. Transitions between these minima are observed, which have not previously been demonstrated using other approaches. In contrast to literature data for the glycosidic linkage, describing equal populations of both the gg and the gt rotamers, it was found that the gg conformer i… Show more

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Cited by 20 publications
(10 citation statements)
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“…The final assignments are listed in Table 1. These assignments agree with those reported for a disaccharide corresponding to the trimannoside in the present study without ring I (Spronk et al, 1995). Homonuclear proton 3 J HH couplings obtained from the DQF-COSY spectrum are listed in Table 1.…”
Section: Chemical Shift Assignment Of the Trimannosidesupporting
confidence: 90%
“…The final assignments are listed in Table 1. These assignments agree with those reported for a disaccharide corresponding to the trimannoside in the present study without ring I (Spronk et al, 1995). Homonuclear proton 3 J HH couplings obtained from the DQF-COSY spectrum are listed in Table 1.…”
Section: Chemical Shift Assignment Of the Trimannosidesupporting
confidence: 90%
“…[44] The assignment of H6 pro-R and H6 pro-S has been based on the values of the 3 J 5,6 coupling constants and on the chemical shifts for the H6 protons. According to the observations and the results reported previously, [11,17] a large value is expected for 3 J 5,6pro-R and a smaller one for 3 J 5,6pro-S , and the H6 pro-R signal suffers an upfield shift for the non-reducing residue and a downfield shift for the reducing one. The NMR experiments for the detection of the hydroxy groups were performed with Bruker DRX-600 and DRX-500 spectrometers using a 10.4 mm sample of pseudopentasaccharide dissolved in mixtures of 85 % H 2 O and 15 % [D 6 ]acetone for the detection experiments and in water and [D 6 ]DMSO (3:1, v/v) for the measurement of the temperature coefficients.…”
Section: Nmrmentioning
confidence: 52%
“…The trajectories of the glycosidic Φ/Ψ dihedral angles indicate that the Man V -α-(1-2)-Man IV linkage fluctuates predominantly around the absolute minimum found in the adiabatic map at Φ = 90°and Ψ = 170°with transitions towards another region at Φ = 80°and Ψ = 120°. This conformational equilibrium among these previously established conformations, [10][11][12] is analogous to that described for the l-serine derivative of the disaccharide Man-α-(1-2)-α-d-Man. [14] In agreement with the energy surface analysis, no evidence of stacked conformers at Φ = 60°and Ψ = 300°were observed in the simulations.…”
Section: Molecular Modellingmentioning
confidence: 79%
See 1 more Smart Citation
“…The results presented herein underscore the fact that the gg rotamer is populated to a higher extent in a-d-Manp-(1!6)-a-d-Manp-OMe, although not as much as suggested previously. [40] With the tg rotamer having a low population, the vanishingly small…”
Section: Ja C H T U N G T R E N N U N G (H5c6mentioning
confidence: 99%