Docking essential dynamics eigenstructures

Diana Mustard

doi:10.1002/prot.20569

2005-06-24

226

PRE

Diana Mustard

David W. Ritchie

DOI：10.1002/prot.20569

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摘要

En 中文

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. (c) 2005 Wiley-Liss, Inc.

Keyword:

Hex

CAPRI

protein docking

distance constraints

essential dynamics

eigen-vector analysis

eigenstructures

polar Fourier correlation

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期刊

Proteins Structure Function and Bioinformatics

IF:

2.8

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6.6K

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1.4W

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