机构

• 上海药物研究所 [8]
• 过程工程研究所 [8]
• 化学研究所 [5]
• 大连化学物理研究所 [5]
• 金属研究所 [4]
• 力学研究所 [3]
• 更多

采集方式

• OAI收割 [44]
• iSwitch采集 [3]

内容类型

• 期刊论文 [46]
• 学位论文 [1]

发表日期

• 2024 [3]
• 2023 [2]
• 2022 [1]
• 2021 [3]
• 2020 [4]
• 2019 [1]
• 更多

学科主题

• Chemistry [2]
• Physics [1]
• 支撑与管理::仿真与... [1]
• 材料科学与物理化学 [1]
• 物理化学 [1]

筛选

浏览/检索结果: 共47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 Synthesis and evaluation of hybrid molecules as RIPK1 and HDACs dual inhibitors 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE, 2024, 卷号: 1318, 页码: 13 作者:  Tang, Mingze;  Zhou, Xuan;  Shen, Qianqian;  Fang, Chen;  Peng, Xia   |  收藏  |  浏览/下载：12/0  |  提交时间：2024/08/22 Receptor -interacting protein kinase 1  Histone deacetylases  Inhibitor  Molecular dynamics (MD) simulation  ADMET analysis   Machine learning models and computational simulation techniques for prediction of anti-corrosion properties of novel benzimidazole derivatives 期刊论文  OAI收割 MATERIALS TODAY COMMUNICATIONS, 2024, 卷号: 41, 页码: 23 作者:  Ekeocha, Christopher Ikechukwu;  Uzochukwu, Ikechukwu Nelson;  Etim, Ini-Ibehe Nabuk;  Onyeachu, Benedict Ikenna;  Oguzie, Emeka Emmanuel   |  收藏  |  浏览/下载：9/0  |  提交时间：2024/12/20 Corrosion inhibitors  DFT  MD simulation  predictive model  machine learning   Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment 期刊论文  OAI收割 STRUCTURAL CHEMISTRY, 2024, 页码: 17 作者:  Ekeocha, Christopher Ikechukwu   |  收藏  |  浏览/下载：7/0  |  提交时间：2024/12/20 Acid cleaning  Antipyrine derivatives  Corrosion inhibitors  DFT  MD simulation  Mild steel   Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface 期刊论文  OAI收割 METALLURGICAL RESEARCH & TECHNOLOGY, 2023, 卷号: 120, 期号: 4, 页码: 11 作者:  Liu, Yubao;  Guo, Yibo;  Li, Yaqiong;  Liu, Yao;  Fu, Jie   |  收藏  |  浏览/下载：8/0  |  提交时间：2023/12/13 Impurity removal  slag refining  interface reaction  MD simulation   Water adsorption and diffusion in phosphoric acid-based geopolymer using molecular modeling 期刊论文  OAI收割 JOURNAL OF SOLID STATE CHEMISTRY, 2023, 卷号: 320, 期号: -, 页码: - 作者:  Hu, Haixiang;  Huang, Kangqiao;  Zhou, Wei;  Liu, Xinghong;  Chang, Xiaolin   |  收藏  |  浏览/下载：16/0  |  提交时间：2023/08/02 Phosphoric acid -based geopolymer (PABG)  Water adsorption and diffusion  Diffusion exponent  Macromolecular model  Molecular dynamics (MD) simulation   Molecular dynamics simulation of phosphoric acid-based geopolymer 期刊论文  OAI收割 JOURNAL OF SOLID STATE CHEMISTRY, 2022, 卷号: 312, 期号: -, 页码: - 作者:  Huang, Kangqiao;  Zhou, Wei;  Hu, Haixiang;  Liu, Xinghong;  Chang, Xiaolin   |  收藏  |  浏览/下载：16/0  |  提交时间：2023/08/02 Phosphoric acid-based geopolymer (PABG)  Molecular dynamics (MD) simulation  The modified Dreiding force field  The new macromolecular model  Structural and mechanical properties   Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors 期刊论文  OAI收割 FUTURE MEDICINAL CHEMISTRY, 2021, 卷号: 13, 期号: 16, 页码: 1317-1339 作者:  Lv, Han;  Du, Yongli;  Sheng, Xiehuang;  Gao, Zhipei;  Shen, Jingkang   |  收藏  |  浏览/下载：23/0  |  提交时间：2024/03/21 abemaciclib  CDK4  CoMFA  CoMSIA  MD simulation  3D-QSAR   Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics 期刊论文  OAI收割 JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 155, 页码: 11 作者:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li   |  收藏  |  浏览/下载：39/0  |  提交时间：2021/08/31 Char  soot precursors  Secondary reactions  Large-scale ReaxFF MD simulation  Tar radicals  Competitive reactions   Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation 期刊论文  OAI收割 COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2021, 卷号: 90, 页码: 107405 作者:  Jiang,Xuan;  Li,Shuxiang;  Zhang,Hongbin;  Wang,Liang-Liang   |  收藏  |  浏览/下载：16/0  |  提交时间：2022/04/02 mu-Opioid receptors (MOR)  Biased ligands  Molecular docking  Hip-hop pharmacophore  MD simulation   Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t (ROR gamma t) modulators: insights into different protein behaviors with "short" and "long" inverse agonists 期刊论文  OAI收割 ACTA PHARMACOLOGICA SINICA, 2020, 页码: 11 作者:  Yu, Ming-cheng;  Yang, Feng;  Ding, Xiao-yu;  Sun, Nan-nan;  Jiang, Zheng-yuan   |  收藏  |  浏览/下载：101/0  |  提交时间：2020/12/24 RORγ  t  cocrystal structures  MD simulation  “  short”  inverse agonists  agonists  “  long”  inverse agonists