Hybrid Evolutionary Algorithm for Molecular Geometric Optimization

Authors

  • Ericka García Blanquel Instituto Politécnico Nacional, Centro de Investigación en Computación
  • Claudia García Blanquel Instituto Politécnico Nacional, Centro de Investigación en Computación
  • René Luna García Instituto Politécnico Nacional, Centro de Investigación en Computación

DOI:

https://doi.org/10.13053/cys-23-2-2541

Keywords:

Geometric optimization, evolutionary algorithm, clustering algorithm

Abstract

In this work a hybrid algorithm is developed to solve a geometric optimization problem whichis 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.

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Published

2019-06-27

Issue

Vol. 23 No. 2 (2019): Topic Trends in Computing Research (Guest Editors: A. Aguilar Meléndez, E. U. Moya Sánchez)

Section

Articles

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