Skip to Main content Skip to Navigation
Journal articles

Docking essential dynamics eigenstructures

Diana Mustard David Ritchie 1, * 
* Corresponding author
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.
Complete list of metadata
Contributor : David Ritchie Connect in order to contact the contributor
Submitted on : Saturday, November 21, 2009 - 4:47:01 PM
Last modification on : Tuesday, November 28, 2017 - 3:18:04 PM

Links full text



Diana Mustard, David Ritchie. Docking essential dynamics eigenstructures. Proteins: Structure, Function, and Genetics, Wiley, 2005, 60, pp.269-274. ⟨10.1002/prot.20569⟩. ⟨inria-00434271⟩



Record views