Article

A Model for Simulating Hypothetical Protein Crystallization Behaviors

03/2000;
Source: CiteSeer

ABSTRACT This paper describes the development of an approximate physical model that can be used for generating different types of protein crystallization behaviors or responses in varying physico-chemical environments. The modeling process involves three stages, two of which have been completed. The model developed in Stage I was over-simplified and was aimed at providing the right computational flavor of the process of vapor diffusion that is a generally used technique for macromolecular crystallization. After this model was thoroughly tested, we enhanced the simple model to include a more elaborate nucleation theory, that still is an approximation of the actual physical chemistry involved. This stage II model was evaluated and found to have face validity in that it is possible to simulate different types of protein response behaviors - for example, proteins that crystallize easily under a broad range of conditions, proteins that crystallize under a narrow range of conditions...

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Keywords

actual physical chemistry
 
approximate physical model
 
approximation
 
computational flavor
 
conditions
 
crystallize
 
different types
 
elaborate nucleation theory
 
face validity
 
modeling process
 
protein response behaviors
 
responses
 
simple model
 
simulate different types
 
stage II model
 
used technique
 
vapor diffusion