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29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of New Sunway Supercomputer 期刊论文
IEEE TRANSACTIONS ON COMPUTERS, 2025, 卷号: 74, 期号: 5, 页码: 1634-1648
作者:  Wang, Xun;  Meng, Xiangyu;  Guo, Zhuoqiang;  Li, Mingzhen;  Liu, Lijun;  Li, Mingfan;  Xiao, Qian;  Zhao, Tong;  Sun, Ninghui;  Tan, Guangming;  Jia, Weile
收藏  |  浏览/下载：5/0  |  提交时间：2025/06/25
Atoms  Accuracy  Supercomputers  Optimization  Artificial neural networks  Force  Training  Fitting  Predictive models  Nuclear power generation  High Performance Computing  Molecular Dynamics  DeePMD  Parallel Optimization  New Sunway Supercomputer  
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：28/0  |  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：55/0  |  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：64/0  |  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：121/0  |  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：71/0  |  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：79/0  |  提交时间：2019/12/12
Molecular Dynamics  OpenMP  SIMD  MIC