For the past three years our group has been developing ProteinShop, a visual infrastructure for the prediction of the structure of proteins of realistic size and complexity. ProteinShop was designed to bring interactive computing graphics into the field of protein structure prediction to a level not attempted by other visualization tools. It was motivated by our conviction that only such level of interaction will help scientists simulate the folding, behavior, and interactions of molecules on computers, learn about the complex biological systems at hand, and ultimately accelerate time to solution. ProteinShop's initial goal was to streamline and simplify the process of creating a variety of protein structures by manipulating the proteins as if we could grab them with our own hands, using an energy function to guide the process. These configurations can be used as starting points to a global optimization algorithm. Although ProteinShop does not perform the global optimization process itself, it provides a framework that can be used to interact with a global optimization process that may be running on a remote machine. 

ProteinShop was developed at the Lawrence Berkeley National Laboratory by researchers from Lawrence Berkeley National Laboratory, University of California at Davis, and Lawrence Livermore National Laboratory.

ProteinShop supports several advanced manipulation styles: interactive manipulation using an inverse kinematics algorithm, Ramachandran plots, alignment guides, global beta-sheet adjustments, and automatic beta-sheet formation. Each manipulation style is tailored to achieve very specific types of results. These styles constitute one of ProteinShop's primary contributions.

News and Announcements

    ProteinShop v3.0 under GPL
    ProteinShop at SC 04"

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