(633d) Structure and Property of Glucose in DMSO/Water Mixtures From Ab Initio Molecular Dynamics Simulations

Understanding structure, solvation and reactivity of glucose molecule is important for many chemical and biological processes and their applications.  Car-Parrinallo based molecular dynamics (CPMD) simulations were conducted to investigate the conformation, solvation property as well as the reactivity of glucose molecule in solvent DMSO-H₂O mixtures. A total of over 100 picoseconds (ps) simulations for glucose in various DMSO-H₂O mixtures with ratios ranging from 100:0, 80:20, 50:50 to 20:80 were carried out. The conformation of the glucose molecule, the energetics and life time of hydrogen bonds formed between the glucose molecule and the neighboring solvent molecules were investigated. In addition, electrostatic and van der Waals contributions to the solvation interaction between glucose and solvent mixtures were also analyzed. In all the solvent mixtures studied, the minority solvent molecules, particularly water were seen to form clusters or aggregates. The glucose molecule appears to be preferentially solvated by the DMSO solvent molecules.  Glucose reactivity will be discussed for proton catalyzed glucose reactions in these solvent mixtures.