Toward High-Resolution de Novo Structure Prediction for Small Proteins

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Science  16 Sep 2005:
Vol. 309, Issue 5742, pp. 1868-1871
DOI: 10.1126/science.1113801

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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.

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