Solvation of Glucose, Trehalose, and Sucrose by the Soft Sticky Dipole-Quadrupole-Octupole Water Model

Abstract Water structure around sugars modeled by partial charges is compared for soft-sticky dipole–quadrupole–octupole (SSDQO), a fast single-site multipole model, and commonly used multi-site models in Monte Carlo simulations. Radial distribution functions and coordination numbers of all the models indicate similar hydration by hydrogen-bond donor and acceptor waters. However, the new optimized SSDQO1 parameters as well as TIP4P-Ew and TIP5P predict a ‘lone-pair’ orientation for the water accepting the sugar hydroxyl hydrogen bond that is more consistent with the limited experimental data than the ‘dipole’ orientation in SPC/E, which has important implications for studies of the cryoprotectant properties of sugars.