机构

• 上海药物研究所 [4]
• 过程工程研究所 [3]
• 力学研究所 [1]
• 化学研究所 [1]
• 昆明植物研究所 [1]
• 中国科学院大学 [1]
• 更多

采集方式

• OAI收割 [10]
• iSwitch采集 [1]

内容类型

• 期刊论文 [11]

发表日期

• 2024 [1]
• 2023 [1]
• 2022 [1]
• 2021 [2]
• 2020 [1]
• 2017 [1]
• 更多

学科主题

筛选

浏览/检索结果: 共11条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Prediction of chemical short-range order in high-/medium-entropy alloys 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123 作者:  Cao, Pei-Yu;  Wang, Jing;  Jiang, Ping;  Wang, Yun-Jiang;  Yuan, Fu-Ping   |  收藏  |  浏览/下载：75/0  |  提交时间：2023/10/10 Short-range order  High-entropy alloy  Microstructure  First-principles calculation  Gibbs free energy  Local electronic density of states   Molecular dynamics study on the behavior and binding mechanism of target protein Transgelin-2 with its agonist TSG12 for anti-asthma drug discovery 期刊论文  OAI收割 COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 卷号: 153, 页码: 7 作者:  Wu, Leyun;  Wang, Guangpu;  Zhou, Liping;  Mo, Mengxia;  Shi, Yulong   |  收藏  |  浏览/下载：44/0  |  提交时间：2023/04/10 Pharmaceutical sciences  Molecular dynamics simulation  Free energy calculation  Asthma  Target protein  Transgelin-2  Agonist   A novel free-standing metal organic frameworks-derived cobalt sulfide polyhedron array for shuttle effect suppressive lithium-sulfur batteries 期刊论文  OAI收割 NANOTECHNOLOGY, 2022, 卷号: 33, 期号: 10, 页码: 13 作者:  Han, Tianli;  Lin, Xirong;  Cai, Junfei;  Li, Jinjin;  Zhu, Yajun   |  收藏  |  浏览/下载：42/0  |  提交时间：2022/06/15 secondary battery  free-standing cathode  cobalt sulfide  DFT calculation  energy storage   A novel free-standing metal organic frameworks-derived cobalt sulfide polyhedron array for shuttle effect suppressive lithium–sulfur batteries 期刊论文  OAI收割 Nanotechnology, 2021, 卷号: 33, 期号: 10 作者:  Han,Tianli;  Lin,Xirong;  Cai,Junfei;  Li,Jinjin;  Zhu,Yajun   |  收藏  |  浏览/下载：39/0  |  提交时间：2022/06/15 secondary battery  free-standing cathode  cobalt sulfide  DFT calculation  energy storage   Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution 期刊论文  OAI收割 MOLECULAR SIMULATION, 2021, 页码: 8 作者:  Li, Chen;  Chen, Wei;  Lin, Xuan;  Zhang, Songping;  Wang, Yufei   |  收藏  |  浏览/下载：66/0  |  提交时间：2021/08/31 Foot-and-mouth disease virus  saline solution  stability  molecular dynamics simulation  free energy calculation   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：42/0  |  提交时间：2020/07/01 Free energy calculation  Binding pose  Binding affinity  Spherical coordinates  SAMPL6   Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies 期刊论文  OAI收割 COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2017, 卷号: 70, 页码: 186-190 作者:  Zhang, Wen   |  收藏  |  浏览/下载：26/0  |  提交时间：2017/12/11 B-raf Kinase Inhibitors  Virtual Screening  Pharmacophore  Molecular Docking  3d Qsar  Binding Free Energy Calculation   Thermodynamics calculation of protein- ligand interactions by QM/ MM polarizable charge parameters 期刊论文  OAI收割 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2016, 卷号: 34, 期号: 1, 页码: 163-176 作者:  Wang, Jinan;  Shao, Qiang;  Cossins, Benjamin P.;  Shi, Jiye;  Chen, Kaixian   |  收藏  |  浏览/下载：24/0  |  提交时间：2019/01/08 QM/MM  binding free energy calculation  MM/GBSA calculation  electrostatic interaction  drug design   Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: molecular modeling, docking and dynamics simulation studies 期刊论文  OAI收割 ACTA PHARMACOLOGICA SINICA, 2013, 卷号: 34, 期号: 2, 页码: 319-328 作者:  Li, Jing;  Du, Yun;  Liu, Xian;  Shen, Qian-cheng;  Huang, Ai-long   |  收藏  |  浏览/下载：36/0  |  提交时间：2019/01/08 hepatitis  HBV  polymerase  genotype  adefovir  molecular dynamics simulation  free energy calculation   Protein-Protein Interactions: Interface Analysis, Binding Free Energy Calculation and Interaction Design 期刊论文  OAI收割 ACTA PHYSICO-CHIMICA SINICA, 2010, 卷号: 26, 期号: 7, 页码: 1988-1997 作者:  Bai Hong-Jun;  Lai Lu-Hua   |  收藏  |  浏览/下载：19/0  |  提交时间：2019/04/09 Protein-protein Interactions  Basic Property Of Protein-protein Interfaces  Structural Feature Of Protein-protein Interfaces  Binding Free Energy Calculation  Protein-protein Interaction Design  Protein-protein Association/dissociation