机构

• 上海药物研究所 [7]
• 武汉物理与数学研究所 [6]
• 过程工程研究所 [5]
• 力学研究所 [4]
• 青岛生物能源与过程研... [3]
• 大连化学物理研究所 [2]
• 更多

采集方式

• OAI收割 [31]

内容类型

• 期刊论文 [30]
• 学位论文 [1]

发表日期

• 2023 [2]
• 2022 [1]
• 2021 [3]
• 2020 [3]
• 2019 [3]
• 2018 [4]
• 更多

学科主题

• 支撑与管理::仿真与... [1]

筛选

浏览/检索结果: 共31条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds 期刊论文  OAI收割 NANO LETTERS, 2023, 卷号: 24, 期号: 1, 页码: 312-318 作者:  Zhang, Zhongting;  Fang, Zhouyu;  Wu HA(吴恒安);  Zhu, Yinbo   |  收藏  |  浏览/下载：4/0  |  提交时间：2024/02/19 paracrystalline diamonds  atomically disordered diamonds  amorphous carbons  free energy surface   Fundamental links between shear transformation, fi relaxation, and string-like motion in metallic glasses 期刊论文  OAI收割 ACTA MATERIALIA, 2023, 卷号: 246, 页码: 11 作者:  Zhou, ZhenYa;  Sun, Yang;  Gao, Liang;  Wang YJ(王云江);  Yu, HaiBin   |  收藏  |  浏览/下载：16/0  |  提交时间：2023/03/15 Metallic glasses  Plastic deformation  relaxation  String-like motion  Accelerated molecular dynamics   Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMICAL ENGINEERING, 2022, 卷号: 50, 页码: 369-378 作者:  Xiong, Qingxia;  Ren, Ying;  Xia, Yufei;  Ma, Guanghui;  Noda, Reiji   |  收藏  |  浏览/下载：14/0  |  提交时间：2023/02/24 Molecular dynamics simulation  Metadynamics  Protein adsorption  Structural stability  Ovalbumin   An Integrated Deep Learning and Molecular Dynamics Simulation-Based Screening Pipeline Identifies Inhibitors of a New Cancer Drug Target TIPE2 期刊论文  OAI收割 FRONTIERS IN PHARMACOLOGY, 2021, 卷号: 12, 页码: 13 作者:  Zhang, Haiping;  Li, Junxin;  Saravanan, Konda Mani;  Wu, Hao;  Wang, Zhichao   |  收藏  |  浏览/下载：21/0  |  提交时间：2022/06/21 TIPE2  UM-164  virtual screening  deep learning  molecular dynamics simulation   Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics 期刊论文  OAI收割 MOLECULAR SIMULATION, 2021, 页码: 10 作者:  Yang, Xue-Dan;  Chen, Wei;  Ren, Ying;  Chu, Liang-Yin   |  收藏  |  浏览/下载：24/0  |  提交时间：2021/03/29 Poly(N-isopropylacrylamide)  Coarse-grained molecular dynamics  free energy  metadynamics   Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis 期刊论文  OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 卷号: 17, 期号: 1, 页码: 13-28 作者:  Peng, Cheng;  Wang, Jinan;  Shi, Yulong;  Xu, Zhijian;  Zhu, Weiliang   |  收藏  |  浏览/下载：16/0  |  提交时间：2021/05/24 Unraveling strongly entropic effect on beta-relaxation in metallic glass: Insights from enhanced atomistic samplings over experimentally relevant timescales 期刊论文  OAI收割 PHYSICAL REVIEW B, 2020, 卷号: 102, 期号: 17, 页码: 174103 作者:  Yang YB(杨一博);  Yang Q;  Wei D(魏丹);  Dai LH(戴兰宏);  Yu HB   |  收藏  |  浏览/下载：25/0  |  提交时间：2020/12/28 ENERGY LANDSCAPE  SECONDARY RELAXATIONS  MECHANICAL-BEHAVIOR  SUPERCOOLED LIQUIDS  DEFORMATION  DYNAMICS  PLASTICITY  SIGNATURES  DIFFUSION   SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations 期刊论文  OAI收割 JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020, 卷号: 34, 期号: 5, 页码: 589-600 作者:  Sun, Zhaoxi;  He, Qiaole;  Li, Xiao;  Zhu, Zhengdan   |  收藏  |  浏览/下载：30/0  |  提交时间：2020/07/01 Free energy calculation  Binding pose  Binding affinity  Spherical coordinates  SAMPL6   Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations 期刊论文  OAI收割 ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 628-637 作者:  An, Xiaoli;  Bai, Qifeng;  Bing, Zhitong;  Liu, Hongli;  Zhang, Qianqian   |  收藏  |  浏览/下载：16/0  |  提交时间：2022/01/18 CC chemokine receptor 2  orthosteric antagonist  allosteric antagonist  binding cooperativity  metadynamics simulation  Gaussian accelerated MD simulation   Enhanced sampling in molecular dynamics 期刊论文  OAI收割 JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 151, 期号: 7, 页码: 9 作者:  Yang, Yi Isaac;  Shao, Qiang;  Zhang, Jun;  Yang, Lijiang;  Gao, Yi Qin   |  收藏  |  浏览/下载：12/0  |  提交时间：2020/07/01