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浏览/检索结果: 共10条，第1-10条 帮助 限定条件 发表日期：2020    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     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 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 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：85/0  |  提交时间：2020/12/24 RORγ  t  cocrystal structures  MD simulation  “  short”  inverse agonists  agonists  “  long”  inverse agonists   Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level 期刊论文 MOLECULAR SIMULATION, 2020, 卷号: 46, 期号: 8, 页码: 638-649 作者:  Wang, Xiaoyu;  Song, Menghua;  Zhao, Shuang;  Li, Huiyu;  Zhao, Qingjie 收藏  |  浏览/下载：35/0  |  提交时间：2020/07/01 SIRT2  inhibitor  molecular dynamics simulation  TCMs  hydrophobic and pi-pi interactions   Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion 期刊论文 ADVANCED SCIENCE, 2020, 页码: 13 作者:  Sun, Zhongya;  Zhang, Hao;  Zhang, Yuanyuan;  Liao, Liping;  Zhou, Wen 收藏  |  浏览/下载：107/0  |  提交时间：2020/07/01 anti-metastasis activities  crystal structures  inhibitors  novel pockets  rho family proteins   SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations 期刊论文 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：28/0  |  提交时间：2020/07/01 Free energy calculation  Binding pose  Binding affinity  Spherical coordinates  SAMPL6   Structural Insight into the Interactions between Structurally Similar Inhibitors and SIRT6 期刊论文 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2020, 卷号: 21, 期号: 7, 页码: 15 作者:  Zhao, Shuang;  Zhu, Yan-Yan;  Wang, Xiao-Yu;  Liu, Yong-Sheng;  Sun, Yun-Xiang 收藏  |  浏览/下载：30/0  |  提交时间：2020/07/01 SIRT6  inhibitor  nature molecule  molecular dynamics simulation  scutellarin  hydrophobic interactions  pi-stacking interactions  binding sites   Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation 期刊论文 BIOPHYSICAL JOURNAL, 2020, 卷号: 118, 期号: 5, 页码: 1009-1018 作者:  Wang, Jinan;  Peng, Cheng;  Yu, Yuqu;  Chen, Zhaoqiang;  Xu, Zhijian 收藏  |  浏览/下载：42/0  |  提交时间：2020/07/01 Molecular dynamics simulation revealed the intrinsic conformational change of cellular inhibitor of apoptosis protein-1 期刊论文 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020, 卷号: 38, 期号: 4, 页码: 975-984 作者:  Xu, Heng;  Tang, Zhengkuan;  Zuo, Yu;  Xiong, Fengmin;  Chen, Kaixian 收藏  |  浏览/下载：40/0  |  提交时间：2020/07/01 cIAP1  dimerization  conformational change  MD simulation   Cryo-EM Structure of the Human Cannabinoid Receptor CB2-G(i) Signaling Complex 期刊论文 CELL, 2020, 卷号: 180, 期号: 4, 页码: 645-+ 作者:  Xing, Changrui;  Zhuang, Youwen;  Xu, Ting-Hai;  Feng, Zhiwei;  Zhou, X. Edward 收藏  |  浏览/下载：51/0  |  提交时间：2020/07/01 Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening 期刊论文 CHEMICAL & PHARMACEUTICAL BULLETIN, 2020, 卷号: 68, 期号: 2, 页码: 161-166 作者:  Liu, Guangpu;  Jiao, Yang;  Lin, Yongqiang;  Hao, Haifang;  Dou, Yanli 收藏  |  浏览/下载：54/0  |  提交时间：2020/07/01 selective acetylcholinesterase inhibitor  amyloid beta aggregation  neuroprotectant  molecular docking  molecular dynamics simulation   Identification and Assessments of Novel and Potent Small-Molecule Inhibitors of EED-EZH2 Interaction of Polycomb Repressive Complex 2 by Computational Methods and Biological Evaluations 期刊论文 CHEMICAL & PHARMACEUTICAL BULLETIN, 2020, 卷号: 68, 期号: 1, 页码: 58-63 作者:  Zhu, Kongkai;  Du, Daohai;  Yang, Rui;  Tao, Hongrui;  Zhang, Hua 收藏  |  浏览/下载：11/0  |  提交时间：2020/07/01 polycomb repressive complex 2  EZH2-EED interaction inhibitor  virtual screening  molecular dynamics simulation