Parallel Molecular Docking Approach Based on Graphic Processing Unit
Molecular docking technology is an important tool in molecular recognition and structure prediction for the proteinprotein complex. In this work, based on the analysis of the widely used FFT-based method, we proposed a GPU parallel molecular docking program. The new docking program was applied to dock 5 protein-protein complexes of enzyme/inhibitor type. Docking results indicate that the parallel codes can make a good prediction of the given complex structures. Moreover, the GPU docking method can achieve a speedup of more than 3 times. Finally, we analyzed the influence of parameters for the docking results and parallel speedup. The obtained high quality parallel speedup and efficiency show the promising improvement of our method for future applications on structure prediction of proteinprotein complex.
Zhi-wei Feng Xu-hong Tian Shan Chang
College of Informatics South China Agricultural University Guangzhou, China College of Informatics South China Agricultural University Guangzhou, China
国际会议
成都
英文
1-4
2010-06-18（万方平台首次上网日期，不代表论文的发表时间）