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浏览/检索结果: 共11条，第1-10条 帮助 限定条件 专题：计算技术研究所    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration 期刊论文 COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 卷号: 1204, 页码: 10 作者:  Xu, Lei;  Wang, Li-Fang;  Chen, Xin;  Gao, Xing-Yu;  Shang, Hong-Hui 收藏  |  浏览/下载：52/0  |  提交时间：2021/12/01 Vacancy defects  Dynamical evolution  Pu-Ga alloy  Actinide metals  Atomistic kinetic Monte Carlo  Molecular dynamics   A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro 期刊论文 PLOS COMPUTATIONAL BIOLOGY, 2020, 卷号: 16, 期号: 12, 页码: 20 作者:  Zhang, Haiping;  Yang, Yang;  Li, Junxin;  Wang, Min;  Saravanan, Konda Mani 收藏  |  浏览/下载：41/0  |  提交时间：2021/12/01 Transcriptomic analysis of glioblastoma multiforme providing new insights into GPR17 signaling communication 期刊论文 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020, 页码: 14 作者:  Mutharasu, Gnanavel;  Murugesan, Akshaya;  Konda Mani, Saravanan;  Yli-Harja, Olli;  Kandhavelu, Meenakshisundaram 收藏  |  浏览/下载：23/0  |  提交时间：2020/12/10 GPR17  signaling networks  glioblastoma multiforme  RNA-Seq  protein–  protein interface  kinases   Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds 期刊论文 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020, 页码: 9 作者:  Saravanan, Konda Mani;  Zhang, Haiping;  Senthil, Renganathan;  Vijayakumar, Kevin Kumar;  Sounderrajan, Vignesh 收藏  |  浏览/下载：118/0  |  提交时间：2020/12/10 SARS-CoV2  main protease  medicinal plants  molecular docking and dynamics  drug design   Live-SIMBA: an ImageJ plug-in for the universal and accelerated single molecule-guided Bayesian localization super resolution microscopy (SIMBA) method 期刊论文 BIOMEDICAL OPTICS EXPRESS, 2020, 卷号: 11, 期号: 10, 页码: 5842-5859 作者:  Li, Hongjia;  Xu, Fan;  Gao, Shan;  Zhang, Mingshu;  Xue, Fudong 收藏  |  浏览/下载：12/0  |  提交时间：2020/12/10 FastNBL: fast neighbor lists establishment for molecular dynamics simulation based on bitwise operations 期刊论文 JOURNAL OF SUPERCOMPUTING, 2020, 卷号: 76, 期号: 7, 页码: 5501-5520 作者:  Li, Kun;  Li, Shigang;  Huang, Shan;  Chen, Yifeng;  Zhang, Yunquan 收藏  |  浏览/下载：52/0  |  提交时间：2020/12/10 Neighbor list  Bitwise operations  SIMD  Molecular dynamics   FastNBL: fast neighbor lists establishment for molecular dynamics simulation based on bitwise operations (vol 457, pg 235, 2020) 期刊论文 JOURNAL OF SUPERCOMPUTING, 2019, 卷号: 75, 期号: 12, 页码: 8339-8340 作者:  Li, Kun;  Li, Shigang;  Huang, Shan;  Chen, Yifeng;  Zhang, Yunquan 收藏  |  浏览/下载：1/0  |  提交时间：2020/12/10 ICON-MIC: Implementing a CPU/MIC Collaboration Parallel Framework for ICON on Tianhe-2 Supercomputer 期刊论文 JOURNAL OF COMPUTATIONAL BIOLOGY, 2017, 页码: 12 作者:  Wang, Zihao;  Chen, Yu;  Zhang, Jingrong;  Li, Lun;  Wan, Xiaohua 收藏  |  浏览/下载：33/0  |  提交时间：2019/12/10 electron tomography  hybrid task allocation strategy  ICON  MIC acceleration  parallel NUFFT  Tianhe-2 supercomputer   Kernel optimization for short-range molecular dynamics 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2017, 卷号: 211, 页码: 31-40 作者:  Hu Changjun;  Wang Xianmeng;  Li Jianjiang;  He Xinfu;  Li Shigang 收藏  |  浏览/下载：25/0  |  提交时间：2019/12/12 Molecular Dynamics  OpenMP  SIMD  MIC   Modeling Protein Excited-state Structures from "Over-length" Chemical Cross-links 期刊论文 JOURNAL OF BIOLOGICAL CHEMISTRY, 2017, 卷号: 292, 期号: 4, 页码: 1187-1196 作者:  Ding, Yue-He;  Gong, Zhou;  Dong, Xu;  Liu, Kan;  Liu, Zhu 收藏  |  浏览/下载：9/0  |  提交时间：2019/12/12