A simple simulator of protein crystallization

The development of an approximate physical model that can be used for simulating different types of protein crystallization behavior in response to varying physico-chemical environments is presented. The model has face validity in that it is possible to simulate different types of protein response behavior, for example, proteins that crystallize under a broad range of conditions, a narrow range of conditions, or proteins that take a very long time to nucleate and grow. A prototype parallel experiment planning (PEP) system has been developed, which can act as a tutor for novice crystallographers by enabling them to try different strategies or experimental protocols for crystallizing `hypothetical' proteins under different resource constraints. The system uses the model developed in this paper as an evaluation function that returns different observation values for an experiment over time.