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A Simplex Nelder Mead Genetic Algorithm for Minimizing Molecular Potential Energy Function

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Applications of Intelligent Optimization in Biology and Medicine

Part of the book series: Intelligent Systems Reference Library ((ISRL,volume 96))

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Abstract

In this paper, we propose a new algorithm, namely genetic Nelder Mead algorithm (GNMA), for minimizing molecular potential energy function. The minimization of molecular potential energy function problem is very challenging, since the number of local minima grows exponentially with the molecular size. The new algorithm combines a global search genetic algorithm with a local search Nelder-Mead algorithm in order to search for the global minimum of molecular potential energy function. Such hybridization enhances the power of the search technique by combining the wide exploration capabilities of genetic algorithm and the deep exploitation capabilities of Nelder-Mead algorithm. The proposed algorithm can reach the global or near-global optimum for the molecular potential energy function with up to 200\(^\circ \) of freedom. We compared the proposed GNMA results with the results of 9 existing algorithms from the literature. Experimental results show efficiency of the proposed GNMA to have more accurate solutions with low computational costs.

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Authors and Affiliations

  1. Faculty of Computers and Information, Department of Computer Science, Member of Scientific Research Group in Egypt, Suez Canal University, Ismailia, Egypt

    Ahmed Fouad Ali

  2. Faculty of Computers and Information, Chair of Scientific Research Group in Egypt, Cairo University, Cairo, Egypt

    Aboul-Ella Hassanien

Authors
  1. Ahmed Fouad Ali
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  2. Aboul-Ella Hassanien
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Correspondence to Ahmed Fouad Ali .

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Editors and Affiliations

  1. Information Technology Department, Cairo University, Giza, Egypt

    Aboul-Ella Hassanien

  2. Department of Information Systems and Computing, Brunel University, London, United Kingdom

    Crina Grosan

  3. Faculty of Computers and information, Ain Shams University, Cairo, Egypt

    Mohamed Fahmy Tolba

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Ali, A.F., Hassanien, AE. (2016). A Simplex Nelder Mead Genetic Algorithm for Minimizing Molecular Potential Energy Function. In: Hassanien, AE., Grosan, C., Fahmy Tolba, M. (eds) Applications of Intelligent Optimization in Biology and Medicine. Intelligent Systems Reference Library, vol 96. Springer, Cham. https://doi.org/10.1007/978-3-319-21212-8_1

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  • DOI: https://doi.org/10.1007/978-3-319-21212-8_1

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-21211-1

  • Online ISBN: 978-3-319-21212-8

  • eBook Packages: EngineeringEngineering (R0)

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