机构

• 上海药物研究所 [91]

采集方式

• OAI收割 [91]

内容类型

• 期刊论文 [91]

发表日期

• 2022 [2]
• 2019 [4]
• 2018 [6]
• 2015 [4]
• 2013 [6]
• 2012 [2]
• 更多

学科主题

• Chemistry [1]
• Physics [1]

筛选

浏览/检索结果: 共91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 Discovery of Potent and Selective CB2 Agonists Utilizing a Function-Based Computational Screening Protocol 期刊论文  OAI收割 ACS CHEMICAL NEUROSCIENCE, 2023, 卷号: 14, 期号: 21, 页码: 3941-3958 作者:  Ge, Haixia;  Ji, Beihong;  Fang, Jiahui;  Wang, Jiayang;  Li, Jing   |  收藏  |  浏览/下载：8/0  |  提交时间：2023/12/11 function-based ligand design  receptor-ligandbinding profile  CB1/CB2  structure-activityrelationship   Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA 期刊论文  OAI收割 JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 2022, 卷号: 221, 页码: 5 作者:  Chen, Huanhuan;  Zhu, Tingfei;  Sun, Ling;  Xiang, Lili;  Han, Haiyun   |  收藏  |  浏览/下载：16/0  |  提交时间：2023/04/10 Atropisomer  Restricted rotation  Kinetic  Energy barrier  Dynamic HPLC  HSA binding   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 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：30/0  |  提交时间：2020/07/01 Free energy calculation  Binding pose  Binding affinity  Spherical coordinates  SAMPL6   2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study 期刊论文  OAI收割 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 38, 页码: 21568-21576 作者:  Lu, Yunxiang;  Li, Wenxia   |  收藏  |  浏览/下载：16/0  |  提交时间：2020/07/01 Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole 期刊论文  OAI收割 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 27, 页码: 15106-15119 作者:  Zhu, Zhengdan;  Wang, Guimin;  Xu, Zhijian;  Chen, Zhaoqiang;  Wang, Jinan   |  收藏  |  浏览/下载：14/0  |  提交时间：2020/07/01 A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1188, 页码: 62-68 作者:  Su, He;  Wu, Han;  Wang, Hui;  Wang, Hongyan;  Ni, Yuxiang   |  收藏  |  浏览/下载：16/0  |  提交时间：2020/07/01 Noncovalent chalcogen bond  First-principles  Molecular structure  Electronic properties  Energetic effects   Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations 期刊论文  OAI收割 RSC ADVANCES, 2019, 卷号: 9, 期号: 12, 页码: 6762-6769 作者:  Ge, Zhongxue;  Ding, Kewei;  Li, Yisu;  Xu, Hongguang;  Chen, Zhaoqiang   |  收藏  |  浏览/下载：22/0  |  提交时间：2020/07/01 Exploring molecular mechanism of allosteric inhibitor to relieve drug resistance of multiple mutations in HIV-1 protease by enhanced conformational sampling 期刊论文  OAI收割 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 期号: 12, 页码: 1294-1305 作者:  Chen, Jianzhong;  Peng, Cheng;  Wang, Jinan;  Zhu, Weiliang   |  收藏  |  浏览/下载：59/0  |  提交时间：2019/01/08 allosteric inhibitor  HIV-1 protease  MM-GBSA  normal mode analysis  REMD   Inhibiting mechanism of small molecule toward the p53-MDM2 interaction: A molecular dynamic exploration 期刊论文  OAI收割 CHEMICAL BIOLOGY & DRUG DESIGN, 2018, 卷号: 92, 期号: 4, 页码: 1763-1777 作者:  Chen, Jianzhong;  Wang, Jinan;  Pang, Laixue;  Zhu, Weiliang   |  收藏  |  浏览/下载：40/0  |  提交时间：2019/01/08 hydrophobic contact scanning  MM-GBSA  p53-MDM2 interaction  principal component analysis  solvated interaction energy