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Curr Opin Struct Biol. 2011 Aug;21(4):467-72. doi: 10.1016/ Epub 2011 May 18.

Recent advances in computational protein design.

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The Pennsylvania State University, Department of Chemical Engineering, 112 Fenske Lab, University Park, PA 16802, USA.


Proteins are the molecules cells primarily rely on for catalysis, recognition, signaling, defense, locomotion, and structural integrity. Engineering proteins for improved function or new applications is a fast-growing segment of biotechnology and biomedicine. Experimental efforts based on the screening of large mutant libraries have led to many successes but they do not provide quantitative design principles and/or insight into the structural features that underpin the desired function. The computational de novo design of proteins promises to bridge this gap; however, it requires reliable structure prediction, provisions for protein stability, and accurate descriptions of inter-molecule interactions. Studies that successfully meet all these criteria are beginning to emerge including the design of an O(2)-binding protein and a novel enzyme that catalyzes a Diels-Alder reaction.

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