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Type: Artigo de periódico
Title: The discretizable molecular distance geometry problem
Author: Lavor, C
Liberti, L
Maculan, N
Mucherino, A
Abstract: Given a simple weighted undirected graph G=(V,E,d) with d:E -> a"e(+), the Molecular Distance Geometry Problem (MDGP) consists in finding an embedding x:V -> a"e(3) such that aEuro-x (u) -x (v) aEuro-=d (uv) for each {u,v}aE. We show that under a few assumptions usually satisfied in proteins, the MDGP can be formulated as a search in a discrete space. We call this MDGP subclass the Discretizable MDGP (DMDGP). We show that the DMDGP is NP-hard and we propose a solution algorithm called Branch-and-Prune (BP). The BP algorithm performs remarkably well in practice in terms of speed and solution accuracy, and can be easily modified to find all incongruent solutions to a given DMDGP instance. We show computational results on several artificial and real-life instances.
Subject: Distance geometry
Molecular conformation
Country: EUA
Editor: Springer
Rights: fechado
Identifier DOI: 10.1007/s10589-011-9402-6
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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