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Title
Japanese:大規模GPUクラスタによるタンパク質ドッキング計算システム 
English: 
Author
Japanese: 大上雅史, 下田 雄大, 松崎由理, 石田貴士, 秋山泰.  
English: Masahito Ohue, 下田 雄大, Yuri Matsuzaki, Takashi Ishida, Yutaka Akiyama.  
Language Japanese 
Journal/Book name
Japanese:研究報告バイオ情報学（BIO） 
English: 
Volume, Number, Page Vol. 2014-BIO-38    No. 32    pp. 1-4
Published date June 18, 2014 
Publisher
Japanese:一般社団法人情報処理学会 
English: 
Conference name
Japanese: 
English: 
Conference site
Japanese: 
English: 
Official URL https://ipsj.ixsq.nii.ac.jp/ej/?action=pages_view_main&active_action=repository_view_main_item_detail&item_id=101800&item_no=1&page_id=13&block_id=8
 
Abstract The application of protein-protein docking to the large-scale interactome analysis, the treatment of protein flexibility or multiple protein-protein docking problem are current challenges in structural bioinformatics that require huge computing resource. In this work we present MEGADOCK 4.0, an FFT-based docking software which makes extensive use of recent GPU supercomputers and show the powerful scalable performance of over 97% strong scaling with TSUBAME 2.5 supercomputing system. In addition, a million protein-protein docking jobs can be calculated about a half day by using 420 nodes of TSUBAME 2.5.

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