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- W2043341513 abstract "Mixed-mode Monte Carlo/stochastic dynamics (MC/SD) simulations, as implemented in macromodel, provide an effective and affordable way of modeling mono- and disaccharides, fully accounting for extra-annular bond flexibility. The simulation parameters were refined using methyl mannoside 1 as a model. Calculations on Man-(α-1,3)-Man-OMe 2 and 3, performed with the AMBER∗ force field and the GB/SA solvation model, allowed comparison with experimental data, and gave ensemble average interproton distances which were compatible with the reported relative NOE values." @default.
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- W2043341513 date "1997-05-01" @default.
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- W2043341513 title "Conformational analysis of saccharides with Monte Carlo/stochastic dynamics simulations" @default.
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- W2043341513 doi "https://doi.org/10.1016/s0166-1280(96)04542-3" @default.
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