Double variable neighbourhood search with smoothing for the molecular distance geometry problem

被引：20

作者：

Liberti, Leo ^{[1
]}

Lavor, Carlile ^{[2
]}

Maculan, Nelson ^{[3
]}

Marinelli, Fabrizio ^{[1
]}

机构：

[1] LIX, Ecole Polytech, F-91128 Palaiseau, France

[2] Univ Estadual Campinas, UNICAMP, Dept Appl Math, IMECC, BR-13081970 Campinas, SP, Brazil

[3] Univ Fed Rio de Janeiro, COPPE Syst Engn, BR-21941972 Rio De Janeiro, Brazil

来源：

JOURNAL OF GLOBAL OPTIMIZATION | 2009年 / 43卷 / 2-3期

基金：

巴西圣保罗研究基金会;

关键词：

Molecular conformation; Distance geometry; Global optimization; Global continuation; Variable neighbourhood search; Smoothing;

D O I：

10.1007/s10898-007-9218-1

中图分类号：

C93 [管理学]; O22 [运筹学];

学科分类号：

070105 ; 12 ; 1201 ; 1202 ; 120202 ;

摘要：

We discuss the geometrical interpretation of a well-known smoothing operator applied to the Molecular Distance Geometry Problem (MDGP), and we then describe a heuristic approach based on Variable Neighbourhood Search on the smoothed and original problem. This algorithm often manages to find solutions having higher accuracy than other methods. This is important as small differences in the objective function value may point to completely different 3D molecular structures.

引用

页码：207 / 218

页数：12

共 21 条

[11] Lavor C, 2006, NONCON OPTIM ITS APP, V85, P213
[12] LIBERTI L., 2005, P GO WORKSH ALM SPAI
[13] LIBERTI L., 2001, OOOPS
[14] LIBERTI L, 2006, ARXIVQBIO0608012
[15] Liberti L., 2006, Global Optimization: From Theory to Implementation, VVolume 84
[16] Global continuation for distance geometry problems
More, JJ
Wu, ZJ
[J]. SIAM JOURNAL ON OPTIMIZATION, 1997, 7 (03) : 814 - 836
[17] Distance geometry optimization for protein structures
Moré, JJ
Wu, ZJ
[J]. JOURNAL OF GLOBAL OPTIMIZATION, 1999, 15 (03) : 219 - 234
[18] Molecular modeling of proteins and mathematical prediction of protein structure
Neumaier, A
[J]. SIAM REVIEW, 1997, 39 (03) : 407 - 460
[19] PHILLIPS AT, 1996, DIMACS SERIES DISCRE, V23, P181
[20] SAXE JB, 1979, P 17 ALL C COMM CONT, V23, P480

← 1 2 3 →