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Science 16 September 2005:
Vol. 309. no. 5742, pp. 1868 - 1871
DOI: 10.1126/science.1113801
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Reports

Toward High-Resolution de Novo Structure Prediction for Small Proteins

Philip Bradley, Kira M. S. Misura, David Baker*

The prediction of protein structure from amino acid sequence is a grand challenge of computational molecular biology. By using a combination of improved low- and high-resolution conformational sampling methods, improved atomically detailed potential functions that capture the jigsaw puzzle–like packing of protein cores, and high-performance computing, high-resolution structure prediction (<1.5 angstroms) can be achieved for small protein domains (<85 residues). The primary bottleneck to consistent high-resolution prediction appears to be conformational sampling.

University of Washington, Department of Biochemistry, and Howard Hughes Medical Institute, Box 357350, Seattle, WA 98195, USA.

* To whom correspondence should be addressed. E-mail: dabaker{at}u.washington.edu

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Science. ISSN 0036-8075 (print), 1095-9203 (online)