… energies are defined as the cluster energies minus the energies of the individual water
molecules … This comparison thus directly probes the actual interaction between water molecules …

… the simulations. The current generation of simulations can handle proteins of molecular weight
… 20,000 solvated by several thousand water molecules. The technology has progressed to …

… potential surface for interacting water molecules is simply not … classical simulation model with
explicit two- and three-molecule … Thus the magnitudes of the two- and three-molecule terms …

… 2 O molecules, in fact, water molecules inside the CNT cannot cross each other and they can
only move as a single file (Figure 4). The structure of water … of how water molecules arrange …

… accurate, thermodynamic limiting results for the hydration free energy of imidazole with as
few as 16 water molecules included in the simulation. The price to be paid for this accuracy …

… energy, we repeated the free energy calculation for benzene in 100 explicit water molecules
for 10 simulations … repulsive, dispersive, and electrostatic free energies are 0.26, 0.09, and …

… Simulations of water clusters of 8, 27, and 64 molecules at temperatures of 263.2 and 298.0
OK. In Table I, we present the internal energy … trend in the internal energy, that the lower the …

… Monte Carlo simulation of a water molecule in liquid water. The … or Simple Point Charge
(SPC) water molecules. The atom-atom … Differences with respect to the classical simulation are …

The geometries and relative energies of small clusters of water molecules, (H 2 O) n with 4
⩽ n ⩽ 8, are reported. For each value of n we have considered the conformations …

… We study the Na+ ion complexes with one to six water molecules and the Cl" ion complexes
with one to four water molecules. In particular, we focus on the results of the Na+(H20)4, Na+…