FIRST PRINCIPLES SIMULATIONS OF GLUCOSE IN AQUEOUS SOLUTION

摘要

We present an application of Erst principles molecular dynamics simulations, based on the Car-Parrinello method, to the study of the properties of glucose in aqueous soluiion. By treating both solute and solvent quantum-mechanically, we provide a reliable description of the hydrogen bonds, which determine the water structure around the glucose. These results show the power of our technique in describing biologically relevant problems, where an accurate microscopic description is essential.