A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem

Leo Liberti; Carlile Lavor; Nelson Maculan

doi:10.1111/j.1475-3995.2007.00622.x

A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem

Leo Liberti
, Carlile Lavor
, Nelson Maculan

Research output: Contribution to journal › Article › peer-review

Abstract

The Molecular Distance Geometry Problem consists in finding the positions in of the atoms of a molecule, given some of the inter-atomic distances. We show that under an additional requirement on the given distances this can be transformed to a combinatorial problem. We propose a Branch-and-Prune algorithm for the solution of this problem and report on very promising computational results.

Original language	English
Pages (from-to)	1-17
Number of pages	17
Journal	International Transactions in Operational Research
Volume	15
Issue number	1
DOIs	https://doi.org/10.1111/j.1475-3995.2007.00622.x
Publication status	Published - 1 Jan 2008

Keywords

Branch-and-Prune algorithm
Molecular Distance Geometry Problem

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10.1111/j.1475-3995.2007.00622.x

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title = "A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem",

abstract = "The Molecular Distance Geometry Problem consists in finding the positions in of the atoms of a molecule, given some of the inter-atomic distances. We show that under an additional requirement on the given distances this can be transformed to a combinatorial problem. We propose a Branch-and-Prune algorithm for the solution of this problem and report on very promising computational results.",

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AB - The Molecular Distance Geometry Problem consists in finding the positions in of the atoms of a molecule, given some of the inter-atomic distances. We show that under an additional requirement on the given distances this can be transformed to a combinatorial problem. We propose a Branch-and-Prune algorithm for the solution of this problem and report on very promising computational results.

KW - Branch-and-Prune algorithm

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DO - 10.1111/j.1475-3995.2007.00622.x

M3 - Article

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EP - 17

JO - International Transactions in Operational Research

JF - International Transactions in Operational Research

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A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem

Abstract

Keywords

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