Docking small ligands to molecule of the plant FtsZ protein: Application of the CUDA technology for faster computations

The opportunities to apply the CUDA technology for faster computations in structural biology and bioinformatics are reviewed and analyzed. Using HEX 6.1 software, we performed a comparative analysis of the efficiency and the increase in quality after CUDA application. The work was conducted on the e...

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Bibliographic Details
Published in:Cytology and genetics 2012-05, Vol.46 (3), p.172-179
Main Authors: Demchuk, O. M., Karpov, P. A., Blume, Ya. B.
Format: Article
Language:English
Subjects:
Biomedical and Life Sciences
Biomedicine
Human Genetics
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Summary:The opportunities to apply the CUDA technology for faster computations in structural biology and bioinformatics are reviewed and analyzed. Using HEX 6.1 software, we performed a comparative analysis of the efficiency and the increase in quality after CUDA application. The work was conducted on the example of rigid docking of low-molecular-weight compounds of different classes on the surface of the Arabidopsis thaliana FtsZ. Several potential binding sites of benzimidazoles to the plant FtsZ were identified.
ISSN:0095-4527
1934-9440
DOI:10.3103/S0095452712030048