Blue Gene: A vision for protein science using a petaflop supercomputer

被引:165
作者
Allen, F [1 ]
Almasi, G [1 ]
Andreoni, W [1 ]
Beece, D [1 ]
Berne, BJ [1 ]
Bright, A [1 ]
Brunheroto, J [1 ]
Cascaval, C [1 ]
Castanos, J [1 ]
Coteus, P [1 ]
Crumley, P [1 ]
Curioni, A [1 ]
Denneau, M [1 ]
Donath, W [1 ]
Eleftheriou, M [1 ]
Fitch, B [1 ]
Fleischer, B [1 ]
Georgiou, CJ [1 ]
Germain, R [1 ]
Giampapa, M [1 ]
Gresh, D [1 ]
Gupta, M [1 ]
Haring, R [1 ]
Ho, H [1 ]
Hochschild, P [1 ]
Hummel, S [1 ]
Jonas, T [1 ]
Lieber, D [1 ]
Martyna, G [1 ]
Maturu, K [1 ]
Moreira, J [1 ]
Newns, D [1 ]
Newton, M [1 ]
Philhower, R [1 ]
Picunko, T [1 ]
Pitera, J [1 ]
Pitman, M [1 ]
Rand, R [1 ]
Royyuru, A [1 ]
Salapura, V [1 ]
Sanomiya, A [1 ]
Shah, R [1 ]
Sham, Y [1 ]
Singh, S [1 ]
Snir, M [1 ]
Suits, F [1 ]
Swetz, R [1 ]
Swope, WC [1 ]
Vishnumurthy, N [1 ]
Ward, TJC [1 ]
机构
[1] IBM Corp, Div Res, Thomas J Watson Res Ctr, Yorktown Hts, NY 10598 USA
关键词
D O I
10.1147/sj.402.0310
中图分类号
TP [自动化技术、计算机技术];
学科分类号
0812 ;
摘要
In December 1999, IBM announced the start of a five-year effort to build a massively parallel computer, to be applied to the study of biomolecular phenomena such as protein folding. The project has two main goals: to advance our understanding of the mechanisms behind protein folding via large-scale simulation, and to explore novel ideas in massively parallel machine architecture and software. This project should enable biomolecular simulations that are orders of magnitude larger than current technology permits. Major areas of investigation include: how to most effectively utilize this novel platform to meet our scientific goals, how to make such massively parallel machines more usable, and how: to achieve performance targets, with reasonable cost, through novel machine architectures. This paper provides an overview of the Blue Gene project at IBM Research. It includes some of the plans that have been made, the intended goals, and the anticipated challenges regarding the scientific work, the software application, and the hardware design.
引用
收藏
页码:310 / 327
页数:18
相关论文
共 46 条
  • [21] KAMINSKI G, 2001, UNPUB J CDOMPUTATION
  • [22] ARE THERE PATHWAYS FOR PROTEIN FOLDING
    LEVINTHAL, C
    [J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1968, 65 (01) : 44 - +
  • [23] All-atom empirical potential for molecular modeling and dynamics studies of proteins
    MacKerell, AD
    Bashford, D
    Bellott, M
    Dunbrack, RL
    Evanseck, JD
    Field, MJ
    Fischer, S
    Gao, J
    Guo, H
    Ha, S
    Joseph-McCarthy, D
    Kuchnir, L
    Kuczera, K
    Lau, FTK
    Mattos, C
    Michnick, S
    Ngo, T
    Nguyen, DT
    Prodhom, B
    Reiher, WE
    Roux, B
    Schlenkrich, M
    Smith, JC
    Stote, R
    Straub, J
    Watanabe, M
    Wiórkiewicz-Kuczera, J
    Yin, D
    Karplus, M
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (18) : 3586 - 3616
  • [24] A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
    Mahoney, MW
    Jorgensen, WL
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (20) : 8910 - 8922
  • [25] MOULT J, 1999, PROTEIN-STRUCT FUNCT, V37, P2
  • [26] Folding dynamics and mechanism of beta-hairpin formation
    Munoz, V
    Thompson, PA
    Hofrichter, J
    Eaton, WA
    [J]. NATURE, 1997, 390 (6656) : 196 - 199
  • [27] Calculation of classical trajectories with a very large time step: Formalism and numerical examples
    Olender, R
    Elber, R
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (20) : 9299 - 9315
  • [28] Pathways for protein folding: is a new view needed?
    Pande, VS
    Grosberg, AY
    Tanaka, T
    Rokhsar, DS
    [J]. CURRENT OPINION IN STRUCTURAL BIOLOGY, 1998, 8 (01) : 68 - 79
  • [29] PANDE VS, 2000, COMMUNICATION
  • [30] FAST PARALLEL ALGORITHMS FOR SHORT-RANGE MOLECULAR-DYNAMICS
    PLIMPTON, S
    [J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1995, 117 (01) : 1 - 19