Abstract

GARCIA BLANQUEL, Ericka; GARCIA BLANQUEL, Claudia  and  LUNA-GARCIA, René. Hybrid Evolutionary Algorithm for Molecular Geometric Optimization. Comp. y Sist. [online]. 2019, vol.23, n.2, pp.569-582.  Epub Mar 10, 2021. ISSN 2007-9737.  https://doi.org/10.13053/cys-23-2-2541.

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 φ(phi) and ψ(psi) as the main components because de energy depend directly of them, the angles φ and ψ are described in a Ramachandran map and the local search is guided towards the conformations of the lowest energy.

Keywords : Geometric optimization; evolutionary algorithm; clustering algorithm.

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