Glucose in Aqueous Solution by First Principles Molecular Dynamics

We present the results of the first ab initio molecular dynamics simulations, based on the Car−Parrinello method, of glucose in water, performed to investigate structural aspects of the anomeric equilibrium in aqueous solution. The analysis of the hydrogen bonds around the crucial anomeric oxygen shows a distinct solvation behavior for the β and α anomers. While the β anomer, which is the most abundant in water, allows the water molecules to flow in a disorderly manner around its anomeric site, the α anomer tends to bind them more tightly.