Docking essential dynamics eigenstructures
- 24 June 2005
- 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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