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We report molecular dynamics simulations of cyclohenicosakis-[(1→2)-β-d-gluco-henicosapyranosyl], termed ‘cyclosophohenicosamer’, a member of a class of cyclic (1→2)-β-d-glucans (‘cyclosophoraoses’). Our goals were to provide insights into the conformational preferences of these cyclosophoraoses. Simulated annealing and constant-temperature molecular dynamics calculations were performed on the DP...
The complex 1 H NMR spectrum of methyl 2,6:3,4-dianhydro-α-d-altropyranoside (1) has been analyzed and simulated in detail by using input parameters derived from experimental 1 H chemical shifts, long- and short-range coupling constants, spin-lattice relaxation times, and effective, spin-spin relaxation times obtained by trial and error matching of the experimental and simulated spectra...
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