GA-guided mD-VcMD: A genetic-algorithm-guided method for multi-dimensional virtual-system coupled molecular dynamics

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  • Higo Junichi
    Graduate School of Simulation Studies, University of Hyogo
  • Kusaka Ayumi
    Institute for Protein Research, Osaka University
  • Kasahara Kota
    College of Life Sciences, Ritsumeikan University
  • Kamiya Narutoshi
    Graduate School of Simulation Studies, University of Hyogo
  • Hayato Itaya
    Graduate School of Life Sciences, Ritsumeikan University
  • Qilin Xie
    College of Pharmaceutical Sciences, Ritsumeikan University
  • Takahashi Takuya
    College of Life Sciences, Ritsumeikan University
  • Fukuda Ikuo
    Graduate School of Simulation Studies, University of Hyogo
  • Mori Kentaro
    Graduate School of Simulation Studies, University of Hyogo National Institute of Technology, Maizuru College
  • Hata Yutaka
    Graduate School of Simulation Studies, University of Hyogo
  • Fukunishi Yoshifumi
    Cellular and Molecular Biotechnology Research Institute, National Institute of Advanced Industrial Science and Technology (AIST)

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<p>We introduced a conformational sampling method in an earlier report: The multi-dimensional virtual-system coupled molecular dynamics (mD-VcMD) enhances conformational sampling of a biomolecular system by computer simulations. Herein, new sampling method, a subzone-based mD-VcMD, is presented as an extension of mD-VcMD. Then, the subzone-based method is extended further using a genetic algorithm (GA) named the GA-guided mD-VcMD. In these methods, iterative simulation runs are performed to increase the sampled region gradually. The new methods have the following benefits: (1) They are free from a production run: i.e., all snapshots from all iterations are useful for analyses. (2) They are free from fine tuning of a weight function (probability distribution function or potential of mean force). (3) A canonical ensemble (i.e., a thermally equilibrated ensemble) is generated from a simple procedure. A thermodynamic weight is assigned to each snapshot. (4) Selective sampling can be performed for particularly addressing a poorly sampled region without breaking the proportion of the canonical ensemble if the poorly sampled conformational region emerges in sampling. By applying the methods to a simple system that involves an energy barrier between potential-energy minima, we demonstrated that the new methods have considerably higher sampling efficiency than the original mD-VcMD does.</p>

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