A simple simulator of protein crystallization

Gopalakrishnan V, Buchanan BG, Rosenberg JM. A Simple Simulator of Protein Crystallization, Journal of Applied Crystallography 35(6) (2002) 727-733.

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 crystallizinhypothetical' 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.

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Gopalakrishnan V, Buchanan BG, Rosenberg JM