… Molecular dynamics (MD) simulations are performed on a … to thousands of water molecules
in a rectangular simulation cell in … For example, for a simulation of 500 water molecules, …

… DMSO molecules form clusters which protect water molecules … association between DMSO
molecules in water. However, both of … In a recent computer simulation study of DMSO−water …

… Double annihilation of the solute,45 in vacuum and in a box of 343 TIP3P water molecules,
yields the free energy of dehydration—ie,—Ahydration . In practice, the absence of …

… Models involving three or four water molecules per bead make simulations much more
efficient, but at the expense of an increased difficulty to reproduce the properties of the underlying …

… were found in the first hydration shell of the ligand: one molecule was … water molecule forms
mobile hydrogen bonds with the 18-crown-6 molecule; ie, the O atom of the water molecule …

… (a, top) Intermolecular dimer energy for a pair of water molecule oriented such that one …
center-of-mass velocities of all water molecules and represents the energy associated with the …

… The accuracy of the pair interaction ion–water plus water–water … account polarization of ions
and water molecules explicitly. … The Gibbs energy to bind one water molecule from vapour to …

… The method has been tested in a simulation of 216 SPC water molecules with an isotropic
point polarizability added at the oxygen site. In order to account for the averaged polarization …

… First results of a molecular dynamics study of a water/metal … The basic periodic box contains
216 water molecules and a … As two adjacent potential energy minima for a water molecule …

… molecular dynamics and Monte Carlo simulations of water … simulations we bias the
insertion/deletion of water molecules. … alkanes in zeolites28 and of water molecules in liquid water.…