Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study.

Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Linggong road 2, Dalian 116024, China. hbxie@dlut.edu.cn

Physical chemistry chemical physics : PCCP 2012 Sep 21

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The interaction of OH(-) with the sugar β-D-galactose is studied computationally, with Ab Initio Molecular Dynamics (AIMD) as the prime tool. The main findings are: (1) the OH(-) abstracts a proton from the sugar in a barrier-less process, yielding H(2)O and a Deprotonated beta-d-Galactose anion, (Dep-beta-D-G)(-). (2) This reaction can be reversed when two additional H(2)O molecules are present in the sugar. (3) At 500 K, a ring-opening reaction occurs in (Dep-beta-D-G)(-) within a timescale of 10 ps. The (neutral) sugar itself is stable over this timescale, and well beyond. This indicates that OH(-) can catalyze the degradation of β-d-galactose. Implications of this process are briefly discussed.

Citation

Hong-Bin Xie, R Benny Gerber. Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study. Physical chemistry chemical physics : PCCP. 2012 Sep 21;14(35):12086-9