中国科学院计算技术研究所机构知识库

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已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择期刊影响因子升序期刊影响因子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作者升序作者降序WOS被引频次升序WOS被引频次降序题名升序题名降序
	An Integrated Deep Learning and Molecular Dynamics Simulation-Based Screening Pipeline Identifies Inhibitors of a New Cancer Drug Target TIPE2 期刊论文 FRONTIERS IN PHARMACOLOGY, 2021, 卷号: 12, 页码: 13 作者:  Zhang, Haiping;  Li, Junxin;  Saravanan, Konda Mani;  Wu, Hao;  Wang, Zhichao;  Wu, Du;  Wei, Yanjie;  Lu, Zhen;  Chen, Youhai H.;  Wan, Xiaochun;  Pan, Yi 收藏  |  浏览/下载：26/0  |  提交时间：2022/06/21 TIPE2  UM-164  virtual screening  deep learning  molecular dynamics simulation
	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;  Liu, Hai-Feng;  Song, Hai-Feng 收藏  |  浏览/下载：34/0  |  提交时间：2021/12/01 Vacancy defects  Dynamical evolution  Pu-Ga alloy  Actinide metals  Atomistic kinetic Monte Carlo  Molecular dynamics
	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;  Wei, Yanjie;  Shakila, Harshavardhan 收藏  |  浏览/下载：95/0  |  提交时间：2020/12/10 SARS-CoV2  main protease  medicinal plants  molecular docking and dynamics  drug design
	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：48/0  |  提交时间：2020/12/10 Neighbor list  Bitwise operations  SIMD  Molecular dynamics
	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;  Feng Yangde;  Yang Shaofeng;  Bai He 收藏  |  浏览/下载：55/0  |  提交时间：2019/12/12 Molecular Dynamics  OpenMP  SIMD  MIC