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000155852 1001_ $$0P:(DE-Juel1)144747$$aHoffmann, Falk$$b0$$ufzj
000155852 245__ $$aProtein Structure Prediction: Assembly of Secondary Structure Elements by Basin-Hopping
000155852 260__ $$aWeinheim$$bWiley-VCH Verl.$$c2014
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000155852 520__ $$aThe prediction of protein tertiary structure from primary structure remains a challenging task. One possible approach to this problem is the application of basin-hopping global optimization combined with an all-atom force field. In this work, the efficiency of basin-hopping is improved by introducing an approach that derives tertiary structures from the secondary structure assignments of individual residues. This approach is termed secondary-to-tertiary basin-hopping and benchmarked for three miniproteins: trpzip, trp-cage and ER-10. For each of the three miniproteins, the secondary-to-tertiary basin-hopping approach successfully and reliably predicts their three-dimensional structure. When it is applied to larger proteins, correctly folded structures are obtained. It can be concluded that the assembly of secondary structure elements using basin-hopping is a promising tool for de novo protein structure prediction.
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000155852 7001_ $$0P:(DE-HGF)0$$aVancea, Ioan$$b1
000155852 7001_ $$0P:(DE-HGF)0$$aKamat, Sanjay G.$$b2
000155852 7001_ $$0P:(DE-Juel1)132024$$aStrodel, Birgit$$b3$$eCorresponding Author$$ufzj
000155852 773__ $$0PERI:(DE-600)2025223-7$$a10.1002/cphc.201402247$$gp. n/a - n/a$$n15$$p3378–3390$$tChemPhysChem$$v15$$x1439-4235$$y2014
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000155852 9141_ $$y2014
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