Computational crystallization

Crystallization results from a phase change. The phase diagram in the density-temperature plane illustrates the difference between (a) a simple liquid and (b) the macromolecular crystallization case. Vapor, liquid, solid, and fluid phases are denoted by V, L, S, and F, respectively. For macromolecules, the critical point typically lies below the solubility line; for simple liquids, this critical point is located at the top of the (hidden) solubility curve. A supersaturated protein solution is typically found to be most likely to crystallize in the nucleation zone - the region between the solubility line and the critical point. This understanding underpins the potential for computational techniques coupled with adequate data to enhance the crystallization process.127