The structure and properties of liquid water: recent theoretical advances

Computer simulations of water, and of water in the neighborhood of biological materials, are now commonplace. However, from the molecular physicist's viewpoint existing models of water/water, water/solute, and water/substrate interactions are incorrect and potentially misleading. Almost all existing simulations of biological interest assume that the molecules are rigid, or at least that the bonds do not vibrate. In this paper we review recent advances in the theory of water interactions, emphasizing the need to construct potential energy surfaces that include vibrational degrees of freedom.