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- W2024177029 abstract "Abstract The conformational analysis of all sixteen possible diastereomeric configurations of peracetylated 2-deoxyaldooctoses and peracetylated 1-deoxy-1-nitroheptitols was undertaken. Molecular mechanics calculations were used to compute the geometries and energies of the compounds. Proton-proton vicinal coupling constants were also estimated from molecular mechanics results after applying a generalized Karplus equation. Comparison with the available experimental data confirms the global correctness of the calculations. A comparative study of MM2 and MM3 force fields for these compounds is presented." @default.
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- W2024177029 date "1995-10-01" @default.
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- W2024177029 title "Empirical force field (MM2 and MM3) calculations for peracetylated 1-deoxy-1-nitroheptitols and peracetylated 2-deoxyaldooctoses suggest that theoretical conformational analysis may be unreliable" @default.
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- W2024177029 doi "https://doi.org/10.1016/0022-2860(95)08914-h" @default.
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