Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion

Snapshot picture of the droplet model consisting of a Zn(II) ion and 64 water molecules in the fragment molecular orbital-based molecular dynamics (FMO-MD) simulations at the HF/6-31G level. The first hydration shell with hexa-coordination is illustrated in color: green, red and aqua are used for zinc, oxygen and hydrogen atoms, respectively. Several structural parameters such as the radial distribution function (RDF) and gross charge on Zn are evaluated. The evaluated RDF peak of 2.05 Å is comparable to the experimental value of 2.06(±0.02) Å.