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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Advancing the field of computational drug design using multicanonical molecular dynamics-based dynamic docking

Gert-Jan Bekker Narutoshi Kamiya

Biophysical Reviews 14(6) 1349-1358 2022年11月 [査読有り]

Fly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule

Junichi Higo Kota Kasahara Gert-Jan Bekker Benson Ma Shun Sakuraba Shinji Iida Narutoshi Kamiya Ikuo Fukuda Hidetoshi Kono Yoshifumi Fukunishi Haruki Nakamura

Scientific Reports 12(1) 2022年8月 [査読有り]

Abstract

A GA-guided multidimensional virtual-system coupled molecular dynamics (GA-mD-VcMD) simulation was conducted to elucidate binding mechanisms of a middle-sized flexible molecule, bosentan, to a GPCR protein, human endothelin receptor type...

N-Terminal-Driven Binding Mechanism of an Antigen Peptide to Human Leukocyte Antigen-A*2402 Elucidated by Multicanonical Molecular Dynamic-Based Dynamic Docking and Path Sampling Simulations

Gert-Jan Bekker Narutoshi Kamiya

The Journal of Physical Chemistry B 2021年12月 [査読有り]

Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking.

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

Journal of chemical information and modeling 61(10) 5161-5171 2021年10月 [査読有り]

We have performed dynamic docking between a prototypic G-protein-coupled receptor (GPCR) system, the β2-adrenergic receptor, and its antagonist, alprenolol, using one of the enhanced conformation sampling methods, multicanonical molecular dynamics...

Exploring ligand binding pathways on proteins using hypersound-accelerated molecular dynamics

Mitsugu Araki Shigeyuki Matsumoto Gert-Jan Bekker Yuta Isaka Yukari Sagae Narutoshi Kamiya Yasushi Okuno

Nature Communications 12(1) 2793-2793 2021年5月 [査読有り]

<title>Abstract</title>Capturing the dynamic processes of biomolecular systems in atomistic detail remains difficult despite recent experimental advances. Although molecular dynamics (MD) techniques enable atomic-level observations, simulations of...