中国科学院计算技术研究所机构知识库

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	Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 246, 页码: 14 作者:  Zhu, Keming;  Zhang, Zhibin 收藏  |  浏览/下载：3/0  |  提交时间：2024/12/06 Machine learning potential  Tobermorite  Density functional theory  Molecular dynamics
	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：38/0  |  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：46/0  |  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：105/0  |  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：58/0  |  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：63/0  |  提交时间：2019/12/12 Molecular Dynamics  OpenMP  SIMD  MIC