Ontology highlight
ABSTRACT:
SUBMITTER: Te JA
PROVIDER: S-EPMC2975461 | biostudies-literature | 2010 Oct
REPOSITORIES: biostudies-literature
Te Jerez A JA Ichiye Toshiko T
Chemical physics letters 20101001 4-6
The effects of water multipole moments on the aqueous solvation of ions were determined in Monte Carlo simulations using soft-sticky dipole-quadrupole-octupole (SSDQO) water. Water molecules formed linear hydrogen bonds to Cl(-) using the new SSDQO1 parameters, similar to multi-site models. However, the dipole vector was tilted rather than parallel to the oxygen-Na(+) internuclear vector as in most multi-site model, while experiment and ab initio molecular dynamics simulations generally indicate ...[more]