title: Distributions of beta sheets in proteins with application to structure prediction.
abstract: We recently developed the Rosetta algorithm for ab initio protein structure prediction, which generates protein structures from fragment libraries using simulated annealing. The scoring function in this algorithm favors the assembly of strands into sheets. However, it does not discriminate between different sheet motifs. After generating many structures using Rosetta, we found that the folding algorithm predominantly generates very local structures. We surveyed the distribution of beta-sheet motifs with two edge strands (open sheets) in a large set of non-homologous proteins. We investigated how much of that distribution can be accounted for by rules previously published in the literature, and developed a filter and a scoring method that enables us to improve protein structure prediction for beta-sheet proteins. Proteins 2002;48:85-97.
authors.affiliation: Department of Biochemistry, University of Washington, Seattle, Washington, USA. ingo@jhu.edu
authors.forename: Ingo
authors.initials: I
authors.lastname: Ruczinski
authors.forename: Charles
authors.initials: C
authors.lastname: Kooperberg
authors.forename: Richard
authors.initials: R
authors.lastname: Bonneau
authors.forename: David
authors.initials: D
authors.lastname: Baker
mesh_terms: D000465:Algorithms; D000818:Animals; D008958:Models, Molecular; D011336:Probability; D017510:Protein Folding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D020539:Sequence Analysis, Protein / Q000379:methods*
chemical_list: D011506:Proteins