MEGADOCK 4.0
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General Information
DescriptionAn ultra–high-performance protein–protein docking software for heterogeneous supercomputers
Homepagehttp://www.bi.cs.titech.ac.jp/megadock
Publications
MEGADOCK 4.0: an ultra–high-performance protein–protein docking software for heterogeneous supercomputers
Masahito Ohue; Takehiro Shimoda; Shuji Suzuki; Yuri Matsuzaki; Takashi Ishida; Yutaka Akiyama
Summary: The application of protein–protein docking in large-scale interactome analysis is a major challenge in structural bioinformatics and requires huge computing resources. In this work, we present MEGADOCK 4.0, an FFT-based docking software that makes extensive use of recent heterogeneous supercomputers and shows powerful, scalable performance of >97% strong scaling.
Availability and Implementation: MEGADOCK 4.0 is written in C++ with OpenMPI and NVIDIA CUDA 5.0 (or later) and is freely available to all academic and non-profit users at: http://www.bi.cs.titech.ac.jp/megadock .
Contact: akiyama@cs.titech.ac.jp
Supplementary information: Supplementary data are available at Bioinformatics online
DOI: https://doi.org/10.1093/bioinformatics/btu532
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