Application of the Mole-8.5 supercomputer: Probing the whole influenza virion at the atomic level
文献类型：期刊论文
| 作者 | Xu Ji1,2; Wang XiaoWei1; He XianFeng1; Ren Ying1; Ge Wei1; Li JingHai1 |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2011-07-01 |
| 卷号 | 56期号:20页码:2114-2118 |
| 关键词 | influenza virion Mole-8.5 supercomputer GPU molecular dynamics simulation |
| ISSN号 | 1001-6538 |
| 通讯作者 | Ren, Y |
| 英文摘要 | Discrete computer simulations are quite helpful in understanding dynamic structures in complex systems. Recently, using the Mole-8.5 supercomputer and molecular dynamics simulations as a "computational microscope", we simulated the dynamic structure of a whole H1N1 influenza virion in solution for the first time at the atomic level. In total, 300 million atoms in a periodic cube with an edge length of 148.5 nm were simulated. Using 288 low level hybrids with 1728 C2050 GPUs and a software package developed specifically for the hardware, the simulation executed 770 ps/d with an integration time step of 1 fs, and analyzed the dynamic structure. With the tremendous computational power of GPUs, efficient software packages for various hardware designs, and consistent physical models, more challenging applications will be carried out in the near future. |
| WOS标题词 | Science & Technology |
| 类目[WOS] | Multidisciplinary Sciences |
| 研究领域[WOS] | Science & Technology - Other Topics |
| 关键词[WOS] | DISCRETE SIMULATION ; MOLECULAR-DYNAMICS ; GROWTH ; VIRUS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000292271300007 |
| 公开日期 | 2013-11-05 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4862]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu Ji,Wang XiaoWei,He XianFeng,et al. Application of the Mole-8.5 supercomputer: Probing the whole influenza virion at the atomic level[J]. CHINESE SCIENCE BULLETIN,2011,56(20):2114-2118. |
| APA | Xu Ji,Wang XiaoWei,He XianFeng,Ren Ying,Ge Wei,&Li JingHai.(2011).Application of the Mole-8.5 supercomputer: Probing the whole influenza virion at the atomic level.CHINESE SCIENCE BULLETIN,56(20),2114-2118. |
| MLA | Xu Ji,et al."Application of the Mole-8.5 supercomputer: Probing the whole influenza virion at the atomic level".CHINESE SCIENCE BULLETIN 56.20(2011):2114-2118. |
入库方式： OAI收割
来源：过程工程研究所
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