Journal Article

FZJ-2015-07314

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Coupling an Ensemble of Homologues Improves Refinement of Protein Homology Models

Wildberg, A. ; Della Corte, D.FZJ* ; Schröder, G. (Corresponding author)FZJ*

2015
American Chemical Society (ACS) Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jctc.5b00942

Abstract: 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.

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Contributing Institute(s):

1. Strukturbiochemie (ICS-6)
2. JARA - HPC (JARA-HPC)

Research Program(s):

1. 551 - Functional Macromolecules and Complexes (POF3-551) (POF3-551)
2. Critical Assessment of Protein Structure Prediction 12 (jics66_20160501) (jics66_20160501)

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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