We study exactly soluble models for ions and water in a pore environment to characterize the physics of transport energetics. Our recent work has focused on an important physiological system, a potassium channel whose structural is known. These are steps toward our goal of relating structure and function in biologically significant assemblies. Future study will focus on aquaporins' discrimination mechanism. Modeling Water and other Polar Moieties.
Water is the most important solvent in chemistry and biochemistry.
Theories of solvation require an accurate intermolecular potential function for water. The best models of liquid phase water only account for behavior in bulk solution. They can't describe gas or solid phase properties or behavior near the critical point and are probably unreliable for any domain that differs notably from that of ambient water. There is significant charge redistribution when water molecules interact with one another, which differs considerably depending on the nature of the surroundings. None of the available models accounts for this properly.