TY  - JOUR
AU  - Wildberg, André
AU  - Della Corte, Dennis
AU  - Schröder, Gunnar
TI  - Coupling an Ensemble of Homologues Improves Refinement of Protein Homology Models
JO  - Journal of chemical theory and computation
VL  - 11
IS  - 12
SN  - 1549-9626
CY  - Washington, DC
PB  - American Chemical Society (ACS)
M1  - FZJ-2015-07314
SP  - 5578 - 5582
PY  - 2015
AB  - Atomic models of proteins built by homology modeling or from low-resolution experimental data may contain considerable local errors. The refinement success of molecular dynamics simulations is usually limited by both force field accuracy and by the substantial width of the conformational distribution at physiological temperatures. We propose a method to overcome both these problems by coupling homologous replicas during a molecular dynamics simulation, which narrows the conformational distribution, and smoothens and even improves the energy landscape by adding evolutionary information.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000366223400003
C6  - pmid:26642980
DO  - DOI:10.1021/acs.jctc.5b00942
UR  - https://juser.fz-juelich.de/record/279299
ER  -