机构

• 过程工程研究所 [67]
• 上海药物研究所 [20]
• 力学研究所 [15]
• 金属研究所 [13]
• 大连化学物理研究所 [13]
• 近代物理研究所 [9]
• 更多

采集方式

• OAI收割 [193]
• iSwitch采集 [6]

内容类型

• 期刊论文 [141]
• 会议论文 [40]
• 学位论文 [16]
• CNKI期刊论文 [2]

发表日期

• 2025 [6]
• 2024 [6]
• 2023 [8]
• 2021 [15]
• 2020 [13]
• 2019 [7]
• 更多

学科主题

• Chemistry [3]
• Computer S... [2]
• Biochemist... [1]
• Biophysics [1]
• Cell Biolo... [1]
• Life Scien... [1]
• 更多

筛选

浏览/检索结果: 共199条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择发表日期升序发表日期降序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 Impact of electrostatic distribution in CYP3A4 on the regioselectivity of triazolam metabolism and regulation of its metabolic rate by the iron spin states: Insights from MD simulations and QM calculations 期刊论文  OAI收割 JOURNAL OF INORGANIC BIOCHEMISTRY, 2026, 卷号: 276, 页码: 12 作者:  Zhao, Yan;  Ma, Xinyu;  Zheng, Qingchuan   |  收藏  |  浏览/下载：1/0  |  提交时间：2026/01/29 Triazolam  Cytochrome P450 enzyme  Regioselectivity  Metabolic mechanism  MD simulation  QM calculation   潮湿环境下碳化硅高温氧化分子动力学模拟研究 学位论文  OAI收割 北京: 中国科学院大学, 2025 作者:  王光硕   |  收藏  |  浏览/下载：95/0  |  提交时间：2025/06/30 高超声速飞行器  碳化硅  高温氧化  ReaxFF MD  水氧耦合效应   The effect of stress state and He concentration on the dislocation loop evolution in Ni superalloy irradiated by Ni plus & He plus dual-beam ions: In-situ TEM observation and MD simulations 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 212, 页码: 77-88 作者:  Zhu, Zhenbo;  Qiu, Rongyang;  Chang, Litao;  Ma, Guangcai;  Deng, Huiqiu   |  收藏  |  浏览/下载：4/0  |  提交时间：2025/04/27 Nickel -based superalloy  Dual -beam ion irradiation  Helium bubbles  Dislocation loops  In -situ characterization  MD simulation   The effect of stress state and He concentration on the dislocation loop evolution in Ni superalloy irradiated by Ni plus & He plus dual-beam ions: In-situ TEM observation and MD simulations 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 212, 页码: 77-88 作者:  Zhu, Zhenbo;  Qiu, Rongyang;  Chang, Litao;  Ma, Guangcai;  Deng, Huiqiu   |  收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27 Nickel -based superalloy  Dual -beam ion irradiation  Helium bubbles  Dislocation loops  In -situ characterization  MD simulation   The effect of stress state and He concentration on the dislocation loop evolution in Ni superalloy irradiated by Ni plus & He plus dual-beam ions: In-situ TEM observation and MD simulations 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 212, 页码: 77-88 作者:  Zhu, Zhenbo;  Qiu, Rongyang;  Chang, Litao;  Ma, Guangcai;  Deng, Huiqiu   |  收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27 Nickel -based superalloy  Dual -beam ion irradiation  Helium bubbles  Dislocation loops  In -situ characterization  MD simulation   The effect of stress state and He concentration on the dislocation loop evolution in Ni superalloy irradiated by Ni plus & He plus dual-beam ions: In-situ TEM observation and MD simulations 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 212, 页码: 77-88 作者:  Zhu, Zhenbo;  Qiu, Rongyang;  Chang, Litao;  Ma, Guangcai;  Deng, Huiqiu   |  收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27 Nickel -based superalloy  Dual -beam ion irradiation  Helium bubbles  Dislocation loops  In -situ characterization  MD simulation   Computational and in vitro evaluation of sumac-derived ?Rutan compounds towards Sars-CoV-2 Mpro inhibition 期刊论文  OAI收割 FRONTIERS IN PHARMACOLOGY, 2025, 卷号: 16, 页码: 16 作者:  Kayumov, Muzaffar;  Marimuthu, Parthiban;  Razzokov, Jamoliddin;  Mukhamedov, Nurkhodja;  Asrorov, Akmal   |  收藏  |  浏览/下载：77/0  |  提交时间：2025/04/01 Rutan  SARS-CoV-2 M-pro  docking  MD simulations  in vitro analysis   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：52/0  |  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：70/0  |  提交时间：2024/12/20 Corrosion inhibitors  DFT  MD simulation  predictive model  machine learning   Mechanical properties of TPDH-graphene: atomistic aspect 期刊论文  OAI收割 PHYSICA SCRIPTA, 2024, 卷号: 99, 期号: 11, 页码: 115996 作者:  Peng Q(彭庆);  Chen, Gen;  Huang, Zeyu;  Zhang, Yuqiang;  Zhang XF(张晓帆)   |  收藏  |  浏览/下载：52/0  |  提交时间：2024/12/02 TPDH-graphene  MD  mechanical property  defects