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@ARTICLE{Hoffmann:155852,
author = {Hoffmann, Falk and Vancea, Ioan and Kamat, Sanjay G. and
Strodel, Birgit},
title = {{P}rotein {S}tructure {P}rediction: {A}ssembly of
{S}econdary {S}tructure {E}lements by {B}asin-{H}opping},
journal = {ChemPhysChem},
volume = {15},
number = {15},
issn = {1439-4235},
address = {Weinheim},
publisher = {Wiley-VCH Verl.},
reportid = {FZJ-2014-04810},
pages = {3378–3390},
year = {2014},
abstract = {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.},
cin = {ICS-6},
ddc = {540},
cid = {I:(DE-Juel1)ICS-6-20110106},
pnm = {452 - Structural Biology (POF2-452)},
pid = {G:(DE-HGF)POF2-452},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000343801200021},
pubmed = {pmid:25056272},
doi = {10.1002/cphc.201402247},
url = {https://juser.fz-juelich.de/record/155852},
}