システム数理統合チーム

研究詳細 : 重点課題

担当:福井 一彦 研究員

研究テーマ

■ 複合体構造計算技術の開発
大規模計算機の高度な利用により、タンパク質-.タンパク質のドッキング計算やタンパク質-糖鎖の相互作用に関する研究を行いタンパク質間ネットワーク解析へと発展させる。

■ 機能予測技術の開発
RNA立体構造予測やタンパク質複合体の解析技術開発を行い、予測性能(精度・計算速度)の向上を目指し、またネットワーク・ダイナミクス解析による機能予測へと発展させる。

■ 大規模計算応用技術の構築
これまで培われた量子力学計算、分子動力学、ドッキング計算技術とデータベースに蓄積された情報を統合・連携させ、創薬支援研究や生体高分子制御研究へと繋げる基盤技術開発を行う。


■画像をクリックするとオリジナルファイルが開きます。(219KB)

 

研究成果、論文リスト等

2017
A crosslinker-based identification of redox relay targets
Analytical Biochemistry 520, pp 22–26, 2017
Kazutaka Araki, Ryo Ushioda, Hidewo Kusano, Riko Tanaka, Tomohisa Hatta, Kazuhiko Fukui, Kazuhiro Nagata, Tohru Natsume

2016
Functional profiling of asymmetrically-organized human CCT/TRiC chaperonin
Biochemical and Biophysical Research Communications Volume 481, Issues 3–4, pp. 232–238、2016
Kazutaka Araki, Atsushi Suenaga, Hidewo Kusano, Riko Tanaka, Tomohisa Hatta, Tohru Natsume, Kazuhiko Fukui

Redox Sensitivities of Global Cellular Cysteine Residues under Reductive and Oxidative Stress
J. Proteome Res.15(8), pp 2548–2559, 2016
Kazutaka Araki, Hidewo Kusano, Naoyuki Sasaki, Riko Tanaka, Tomohisa Hatta, Kazuhiko Fukui, Tohru Natsume

Identification of novel natural inhibitor for NorM – a multidrug and toxic compound extrusion transporter – an insilico molecular modeling and simulation studies
Journal of Biomolecular Structure and Dynamics 35, pp 58–77, 2016
Manish Kesherwani, M. Michael Gromiha, Kazuhiko Fukui, Devadasan Velmurugan

2015
Theoretical investigation on the glycan-binding specificity of Agrocybe cylindracea galectin using molecular modeling and molecular dynamics simulation studies.
Journal of Molecular Recognition 28-9,pp.528-538、2015
Parasuraman P, Murugan V, Selvin J F, Gromiha M M, Fukui K, Veluraja K

Mutational studies to understand the structure-function relationship in multidrug efflux transporters: applications for distinguishing mutants with high specificity.
Int J Biol Macromol,75,pp.218-224、2015/01
Gromiha M M, Anoosha P, Velmurugan D, Fukui K

Geometry Optimization of Carbohydrate Binding Sites of Influenza: A Quantum Mechanical Approach.
J Carbohyd Chem34,pp.409-429、2015/01
Murugan V, Parasuraman P, Selvin J F A, Priyadarzini T R K, Gromiha M M, Fukui K, Veluraja K

2014
Tertiary structure prediction of RNA-RNA complexes using secondary structure and fragment based method
JOURNAL OF CHEMICAL INFORMATION AND MODELING,54-2,pp.672-682、2014/01
Satoshi Yamasaki, Takatsugu Hirokawa, Kiyoshi Asai, and Kazuhiko Fukui

2013
Identification of efflux proteins using efficient radial basis function networks with
position-specific scoring matrices and biochemical properties

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS,81-,pp.1634-1643、2013/08
Yu-Yen Ou, Shu-An Chen, Yun-Min Chang, Devadasan Velmurugan, Kazuhiko Fukui
and M. Michael Gromiha

2012
Prospects for tertiary structure prediction of RNA based on secondary structure information.
Journal of Chemical Information and Modeling, 52, pp.557-567 (2012).
S. Yamasaki, S. Nakamura, K. Fukui

Infrared multiple photon dissociation Spectroscopy and Computational Studies of O-Glycosylated Peptides.
Analytical Chemistry, 84, pp.2188-2194 (2012).
K. Fukui, K. Takahashi

2011
Sequence and structural features of binding site residues in protein-protein complexes: comparison with protein-nucleic acid complexes.
Proteome Science, 9:S13 (2011).
M. M. Gromiha, N. Saranya, S. Selvaraj, B. Jayaram, K. Fukui

Scoring Function Based Approach for Locating Binding Sites and Understanding Recognition Mechanism of Protein-DNA Complexes.
Journal of Chemical Information and Modeling, 51, pp.721-729 (2011).
M. M. Gromiha, K. Fukui

GRIPDB - G protein coupled Receptor Interaction Partners DataBase.
Journal of Receptors and Signal Transduction, 31, pp.199-205 (2011).
W. Nemoto, K. Fukui, H. Toh

▲ページの先頭へ戻る