MEGADOCK 4.0: an ultra-high-performance protein-protein docking software for heterogeneous supercomputers.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 25100686.
- Also identified by DOI 10.1093/bioinformatics/btu532 and PMC identifier 4221127.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
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. 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. akiyama@cs.titech.ac.jp Supplementary data are available at Bioinformatics online.
Medical subject headings
- Molecular Docking Simulation
- Protein Interaction Mapping
- Software