… of water molecules near the interface are close to their gas phase values, while water molecules
… the average dipole moment/water molecule from our liquid state simulation. We found a …

… Finally, we study the structure of simulated water at the … Finally, we study the geometrical
arrangement of the molecules at IS … In particular, we focus on the fraction of water molecules that …

… shows considerable ordering close to the solid surface and consequently we believe that
an explicit representation of the water molecules in the simulation is essential. As described in …

… Water molecules within 2.8 Å of a protein heavy atom were deleted, leaving between 3924
and 3936 water molecules. One hundred steps of steepest descent minimization were used …

… single diphenylhydramine solute in 330 water molecules for which we … energy between the
solute and all 330 solvent molecules. We then test whether the benchmark interaction energy …

… of liquid water via Monte Carlo and Molecular Dynamics computer simulations. Very
sophisticated models of the intermolecular interaction between water molecules have been …

… of a range of common water models used for protein simulation for their solute∕solvent …
molecules—in this paper, we use OPLS-AA, which had the best performance of free energy …

… three hindered rotations of a single rigid water molecule. The potential is parametrized from
the … and depends only on that molecule’s position r j ⁠. We assume a rigid water molecule …

… We have performed long molecular dynamics simulations of water using four popular water
… where i and j are the dipole vectors of water molecules i and j, respectively, and rij is the …

… in MD simulations. While these models reproduced some experimental properties of water
… small system sizes of 125–216 water molecules, short simulation times of less than 20 ps, …