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Int J Biol Macromol. 1995 Jun;17(3-4):131-6.

Treatment of ionic species in force-field calculations: sulfate and carboxylate groups in carbohydrates.

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  • 11st Chimica Macromolecole del CNR, Milano, Italy.


Ab initio computations with different basis sets (up to 6-31 + G* *) on methylsulfate and N-methylsulfate anions and on the ionic and neutral forms of acetic acid are presented. The atomic charges for the O-sulfo group, computed using the Merz-Kollman method at the highest level of theory, were inserted in a MM2-derived force-field; its current parametrization affords a 0.22 A root-mean-square deviation with respect to five crystal structures of sulfated monosaccharides.

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