Chemical Physics Letters, Vol.491, No.4-6, 218-223, 2010
Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole-quadrupole-octupole water model
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. (C) 2010 Elsevier B. V. All rights reserved.