机构

• 上海药物研究所 [95]

采集方式

• OAI收割 [95]

内容类型

• 期刊论文 [92]
• 会议论文 [3]

发表日期

• 2023 [2]
• 2022 [4]
• 2021 [5]
• 2020 [5]
• 2019 [7]
• 2018 [4]
• 更多

学科主题

• Computer S... [1]
• Life Scien... [1]

筛选

浏览/检索结果: 共95条，第1-10条 帮助 限定条件 专题：上海药物研究所    第一署名单位    第一作者单位    通讯作者单位     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 Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing 期刊论文  OAI收割 NATURE COMMUNICATIONS, 2024, 卷号: 15, 期号: 1, 页码: 13 作者:  Wang, Yusong;  Wang, Tong;  Li, Shaoning;  He, Xinheng;  Li, Mingyu   |  收藏  |  浏览/下载：12/0  |  提交时间：2024/02/27 AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics 期刊论文  OAI收割 SCIENTIFIC DATA, 2023, 卷号: 10, 期号: 1, 页码: 12 作者:  Wang, Tong;  He, Xinheng;  Li, Mingyu;  Shao, Bin;  Liu, Tie-Yan   |  收藏  |  浏览/下载：8/0  |  提交时间：2023/10/17 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：15/0  |  提交时间：2023/04/10 Pharmaceutical sciences  Molecular dynamics simulation  Free energy calculation  Asthma  Target protein  Transgelin-2  Agonist   Molecular recognition of two endogenous hormones by the human parathyroid hormone receptor-1 期刊论文  OAI收割 ACTA PHARMACOLOGICA SINICA, 2022, 页码: 11 作者:  Zhao, Li-hua;  Yuan, Qing-ning;  Dai, An-tao;  He, Xin-heng;  Chen, Chuan-wei   |  收藏  |  浏览/下载：22/0  |  提交时间：2023/04/10 G protein- coupled receptors  parathyroid hormone  PTH-related peptide  PTH receptor-1  cryo-electron microscopy structure  osteoporosis   Exploring the Binding Affinity and Mechanism between ACE2 and the Trimers of Delta and Omicron Spike Proteins by Molecular Dynamics Simulation and Bioassay 期刊论文  OAI收割 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2022, 页码: 11 作者:  Zhou, Liping;  Liu, Tingting;  Mo, Mengxia;  Shi, Yulong;  Wu, Leyun   |  收藏  |  浏览/下载：22/0  |  提交时间：2022/11/11 Mechanism of unusual AQP6 activation by mercury binding to a pore-external residue C155 期刊论文  OAI收割 BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2022, 卷号: 618, 页码: 1-7 作者:  Ma, Shaojie;  Xie, Huayong;  Yu, Kunqian;  Yang, Jun   |  收藏  |  浏览/下载：6/0  |  提交时间：2024/03/21 Aquaporins  Activation mechanism  MD simulations  Pore-external residue   Structural basis of leukotriene B4 receptor 1 activation 期刊论文  OAI收割 NATURE COMMUNICATIONS, 2022, 卷号: 13, 期号: 1, 页码: 10 作者:  Wang, Na;  He, Xinheng;  Zhao, Jing;  Jiang, Hualiang;  Cheng, Xi   |  收藏  |  浏览/下载：21/0  |  提交时间：2022/06/15 Discovery, Structure-Activity Relationship, and Mechanistic Studies of 1-((3R,4S)-3-((Dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl)-2-(2,4,5-trifluorophenyl)ethan-1-one as a Novel Potent Analgesic 期刊论文  OAI收割 JOURNAL OF MEDICINAL CHEMISTRY, 2021, 卷号: 64, 期号: 13, 页码: 9458-9483 作者:  Huang, Huoming;  Li, Xueping;  Xie, Peng;  Li, Xinwei;  Xu, XueJun   |  收藏  |  浏览/下载：45/0  |  提交时间：2021/08/17 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：11/0  |  提交时间：2024/03/21 abemaciclib  CDK4  CoMFA  CoMSIA  MD simulation  3D-QSAR   Molecular Dynamics Simulations Reveal the Modulated Mechanism of STING Conformation 期刊论文  OAI收割 INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2021, 页码: 15 作者:  Chen, Li;  Zhao, Shuang;  Zhu, Yanyan;  Liu, Yongsheng;  Li, Huiyu   |  收藏  |  浏览/下载：42/0  |  提交时间：2021/08/17 STING  Small molecule  Binding site  Modulated mechanism  Molecular dynamics simulation  pi-pi stacking interaction