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| 001 | 155852 | ||
| 005 | 20210129214140.0 | ||
| 024 | 7 | _ | |a 10.1002/cphc.201402247 |2 doi |
| 024 | 7 | _ | |a 1439-7641 |2 ISSN |
| 024 | 7 | _ | |a 1439-4235 |2 ISSN |
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| 037 | _ | _ | |a FZJ-2014-04810 |
| 041 | _ | _ | |a English |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Hoffmann, Falk |0 P:(DE-Juel1)144747 |b 0 |u fzj |
| 245 | _ | _ | |a Protein Structure Prediction: Assembly of Secondary Structure Elements by Basin-Hopping |
| 260 | _ | _ | |a Weinheim |c 2014 |b Wiley-VCH Verl. |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1414491000_26054 |2 PUB:(DE-HGF) |
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| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 336 | 7 | _ | |a article |2 DRIVER |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 452 - Structural Biology (POF2-452) |0 G:(DE-HGF)POF2-452 |c POF2-452 |f POF II |x 0 |
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| 700 | 1 | _ | |a Vancea, Ioan |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Kamat, Sanjay G. |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Strodel, Birgit |0 P:(DE-Juel1)132024 |b 3 |e Corresponding Author |u fzj |
| 773 | _ | _ | |a 10.1002/cphc.201402247 |g p. n/a - n/a |0 PERI:(DE-600)2025223-7 |n 15 |p 3378–3390 |t ChemPhysChem |v 15 |y 2014 |x 1439-4235 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/155852/files/FZJ-2014-04810.pdf |y Restricted |
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