神谷成敏

研究者氏名	神谷成敏
	カミヤナルトシ
URL
所属	兵庫県立大学
部署	情報科学研究科
職名	特任教授
科研費研究者番号	80420462
J-Global ID	201801005421048355

研究分野

ライフサイエンス / 生物物理学 /

論文

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Molecular Interaction Mechanism of a 14-3-3 Protein with a Phosphorylated Peptide Elucidated by Enhanced Conformational Sampling.

Junichi Higo Takeshi Kawabata Ayumi Kusaka Kota Kasahara Narutoshi Kamiya Ikuo Fukuda Kentaro Mori Yutaka Hata Yoshifumi Fukunishi Haruki Nakamura

Journal of chemical information and modeling 60(10) 4867-4880 2020年10月 [査読有り]

Enhanced conformational sampling, a genetic-algorithm-guided multidimensional virtual-system coupled molecular dynamics, can provide equilibrated conformational distributions of a receptor protein and a flexible ligand at room temperature. The dis...

Exhaustive search of the configurational space of heat‐shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking

Gert‐Jan Bekker Mitsugu Araki Kanji Oshima Yasushi Okuno Narutoshi Kamiya

Journal of Computational Chemistry 41(17) 1606-1615 2020年6月 [査読有り]

Multicanonical molecular dynamics based dynamic docking was used to exhaustively search the configurational space of an inhibitor binding to the N-terminal domain of heat-shock protein 90 (Hsp90). The obtained structures at 300 K cover a wide stru...

Coarse-Grained Diffraction Template Matching Model to Retrieve Multiconformational Models for Biomolecule Structures from Noisy Diffraction Patterns.

Atsushi Tokuhisa Ryo Kanada Shuntaro Chiba Kei Terayama Yuta Isaka Biao Ma Narutoshi Kamiya Yasushi Okuno

Journal of chemical information and modeling 60(6) 2803-2818 2020年6月 [査読有り]

Biomolecular imaging using X-ray free-electron lasers (XFELs) has been successfully applied to serial femtosecond crystallography. However, the application of single-particle analysis for structure determination using XFELs with 100 nm or smaller ...

Mutual population-shift driven antibody-peptide binding elucidated by molecular dynamics simulations.

Gert-Jan Bekker Ikuo Fukuda Junichi Higo Narutoshi Kamiya

Scientific reports 10(1) 1406-1406 2020年1月 [査読有り]

Antibody based bio-molecular drugs are an exciting, new avenue of drug development as an alternative to the more traditional small chemical compounds. However, the binding mechanism and the effect on the conformational ensembles of a therapeutic a...

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

Junichi Higo Ayumi Kusaka Kota Kasahara Narutoshi Kamiya Itaya Hayato Xie Qilin Takuya Takahashi Ikuo Fukuda Kentaro Mori Yutaka Hata Yoshifumi Fukunishi

Biophysics and Physicobiology 17(0) 161-176 2020年 [査読有り]

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 ...