TY  - JOUR
AU  - Hoffmann, Falk
AU  - Vancea, Ioan
AU  - Kamat, Sanjay G.
AU  - Strodel, Birgit
TI  - Protein Structure Prediction: Assembly of Secondary Structure Elements by Basin-Hopping
JO  - ChemPhysChem
VL  - 15
IS  - 15
SN  - 1439-4235
CY  - Weinheim
PB  - Wiley-VCH Verl.
M1  - FZJ-2014-04810
SP  - 3378–3390
PY  - 2014
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000343801200021
C6  - pmid:25056272
DO  - DOI:10.1002/cphc.201402247
UR  - https://juser.fz-juelich.de/record/155852
ER  -