A polarizable bond dipole model for rapid and accurate prediction of the intermolecular interaction strength of sugar-water systems

Abstract

The polarizable dipole-dipole interaction model is developed for sugar-water system, where the CO and OH bonds of sugar and the OH bond of water are regarded as bond dipoles. The electrostatic interaction is estimated by calculating the interactions between different bond dipoles which can vary with the environment. The model are applied to total 78 sugar-water clusters to calculate the 2-body interaction energies, 3-body interaction energies, total interaction energies, and clusters' dipole moments, which accuracy is comparable to B3LYP-D3 and M06-2X. We hope this model could serve as a new tool for dynamics simulation of biochemical process in near future.