TY  - JOUR
AU  - Della Corte, Dennis
AU  - Wildberg, André
AU  - Schröder, Gunnar
TI  - Protein structure refinement with adaptively restrained homologous replicas
JO  - Proteins
VL  - 84
IS  - S1
SN  - 0887-3585
CY  - New York, NY
PB  - Wiley-Liss
M1  - FZJ-2015-07317
SP  - 302-313
PY  - 2016
AB  - A novel protein refinement protocol is presented which utilizes molecular dynamics (MD) simulations of an ensemble of adaptively restrained homologous replicas. This approach adds evolutionary information to the force field and reduces random conformational fluctuations by coupling of several replicas. It is shown that this protocol refines the majority of models from the CASP11 refinement category and that larger conformational changes of the starting structure are possible than with current state of the art methods. The performance of this protocol in the CASP11 experiment is discussed. We found that the quality of the refined model is correlated with the structural variance of the coupled replicas, which therefore provides a good estimator of model quality. Furthermore, some remarkable refinement results are discussed in detail.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000399417500023
C6  - pmid:26441154
DO  - DOI:10.1002/prot.24939
UR  - https://juser.fz-juelich.de/record/279302
ER  -