Docking essential dynamics eigenstructures
- 24 June 2005
- journal article
- research article
- Published by Wiley in Proteins-Structure Function and Bioinformatics
- Vol. 60 (2) , 269-274
- https://doi.org/10.1002/prot.20569
Abstract
This article describes our attempts to dock the targets in CAPRI Rounds 3–5 using Hex 4.2, and it introduces a novel essential dynamics approach to generate multiple feasible conformations for docking. In the blind trial, the basic Hex algorithm found 1 high-accuracy solution for CAPRI Target 12, and several further medium- and low-accuracy solutions for Targets 11, 12, 13, and 14. Subsequent a posteriori docking of the targets using essential dynamics “eigenstructures” was found to give consistently better predictions than rigidly docking only the unbound or model-built starting structures. Some suggestions to improve this promising new approach are presented. Proteins 2005;60:269–274.Keywords
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