title: Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study.
abstract: 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.
authors.affiliation: 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
authors.forename: Hong-Bin
authors.initials: HB
authors.lastname: Xie
authors.forename: R Benny
authors.initials: RB
authors.lastname: Gerber
mesh_terms: D005690:Galactose / Q000737:chemistry* / Q000378:metabolism; D006878:Hydroxides / Q000737:chemistry* / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D011522:Protons; D014867:Water / Q000737:chemistry* / Q000378:metabolism
chemical_list: D006878:Hydroxides; D011522:Protons; D014867:Water; C031356:hydroxide ion; D005690:Galactose