Algoritmo evolutivo h'íbrido para optimización geométrica molecular

Translated title of the contribution: Hybrid evolutionary algorithm for molecular geometric optimization

Ericka García Blanquel, Claudia Garcí A. Blanquel, René Luna-García

Research output: Contribution to journalArticle

Abstract

In this work a hybrid algorithm is developed to solve a geometric optimization problem which is classified as NP-complete problem. The proposal effectively combines an evolutionary algorithm with a clustering algorithm to balance the exploration and exploitation of the search space. This algorithm works with the secondary structure of the molecule using the backbone dihedral angles j (phi) and y (psi) as the main components because de energy depend directly of them, the angles j and y are described in a Ramachandran map and the local search is guided towards the conformations of the lowest energy.

Original languageSpanish
Pages (from-to)569-582
Number of pages14
JournalComputacion y Sistemas
Volume23
Issue number2
DOIs
StatePublished - 1 Jan 2019

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Evolutionary algorithms
Dihedral angle
Clustering algorithms
Conformations
Computational complexity
Molecules

Cite this

Blanquel, Ericka García ; Blanquel, Claudia Garcí A. ; Luna-García, René. / Algoritmo evolutivo h'íbrido para optimización geométrica molecular. In: Computacion y Sistemas. 2019 ; Vol. 23, No. 2. pp. 569-582.
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Algoritmo evolutivo h'íbrido para optimización geométrica molecular. / Blanquel, Ericka García; Blanquel, Claudia Garcí A.; Luna-García, René.

In: Computacion y Sistemas, Vol. 23, No. 2, 01.01.2019, p. 569-582.

Research output: Contribution to journalArticle

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