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「Biophysics and Physicobiology」に Junichi Higo, Ayumi Kusaka, Kota Kasahara, Narutoshi Kamiya, Itaya Hayato, Xie Qilin, Takuya Takahashi, Ikuo Fukuda, Kentaro Mori, Yutaka Hata, Yoshifumi Fukunishi による "GA-guided mD-VcMD: A genetic-algorithm-guided method for multi-dimensional virtual-system coupled molecular dynamics" を掲載

2021 January 29 BPPB

日本生物物理学会欧文誌[Biophysics and Physicobiology]に以下の論文が公開されました。

Junichi Higo, Ayumi Kusaka, Kota Kasahara, Narutoshi Kamiya, Itaya Hayato, Xie Qilin, Takuya Takahashi, Ikuo Fukuda, Kentaro Mori, Yutaka Hata, Yoshifumi Fukunishi
"GA-guided mD-VcMD: A genetic-algorithm-guided method for multi-dimensional virtual-system coupled molecular dynamics"

【Significance】
We introduced a generalized ensemble method named “genetic-algorithm guided multi-dimensional virtual-system coupled molecular dynamics (GA-guided mD-VcMD)” to enhances conformational sampling of a biomolecular system. This method is free from fine tuning of a weight function, and a production run is not required. A thermodynamic weight is assigned to each snapshot by a simple procedure. Statistics of poorly sampled conformations are compensated by a selective sampling procedure. This method was applied to a simple system that involves an energy barrier between potential-energy minima, and demonstrated that GA-guided mD-VcMD has a considerably high sampling efficiency.

Biophysics Physicobiology, 2020, Volume 17, Pages 161-176



URL:https://doi.org/10.2142/biophysico.BSJ-2020008



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