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

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

Volume: 9 Issue: 3

Author(s): Yohsuke Hagiwara, Kazuki Ohno, Masaya Orita, Ryota Koga, Toshio Endo, Yutaka Akiyama and Masakazu Sekijima

Affiliation:

Keywords: Central processing units, general-purpose computing on graphics processing units, high density server, quantum mechanical calculation, supercomputer, virtual screening.

Abstract: 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.

Cite this article as:

Hagiwara Yohsuke, Ohno Kazuki, Orita Masaya, Koga Ryota, Endo Toshio, Akiyama Yutaka and Sekijima Masakazu, Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery, Current Computer-Aided Drug Design 2013; 9 (3) . https://dx.doi.org/10.2174/15734099113099990031