Condensed matter effects on the structure of crystalline glucose

By means of ab initio simulations based on the Car-Parrinello method, we have calculated the crystalline structures of σ-D-glucose, σ-D-glucose monohydrate and β-D-glucose. The good agreement with the available experimental data gives us confidence in the applicability of the method to carbohydrates and opens the path towards the investigation of more complex problems, where a quantum mechanical description is essential. Condensed matter effects are discussed by comparing the structures of the glucose molecule in the crystalline and gas phases.