%0 Journal Article
%A Hoffmann, Falk
%A Vancea, Ioan
%A Kamat, Sanjay G.
%A Strodel, Birgit
%T Protein Structure Prediction: Assembly of Secondary Structure Elements by Basin-Hopping
%J ChemPhysChem
%V 15
%N 15
%@ 1439-4235
%C Weinheim
%I Wiley-VCH Verl.
%M FZJ-2014-04810
%P 3378–3390
%D 2014
%X The 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000343801200021
%$ pmid:25056272
%R 10.1002/cphc.201402247
%U https://juser.fz-juelich.de/record/155852