Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery

作者：Hagiwara Yohsuke; Ohno Kazuki; Orita Masaya^*; Koga Ryota; Endo Toshio; Akiyama Yutaka; Sekijima Masakazu

来源：Current Computer-Aided Drug Design, 2013, 9(3): 396-401.

DOI：10.2174/15734099113099990031

• Central processing units
• general-purpose computing on graphics processing units
• high density server
• quantum mechanical calculation
• supercomputer
• virtual screening

The growing power of central processing units (CPU) has made it possible to use quantum mechanical (QM) calculations for in silico drug discovery. However, limited CPU power makes large-scale in silico screening such as virtual screening with QM calculations a challenge. Recently, general-purpose computing on graphics processing units (GPGPU) has offered an alternative, because of its significantly accelerated computational time over CPU. Here, we review a GPGPU-based supercomputer, TSUBAME2.0, and its promise for next generation in silico drug discovery, in high-density (HD) silico drug discovery.

• 出版日期2013-9