机构

• 大连化学物理研究所 [9]
• 上海药物研究所 [8]
• 昆明植物研究所 [3]
• 西北高原生物研究所 [2]
• 过程工程研究所 [2]
• 中国科学院大学 [2]
• 更多

采集方式

• OAI收割 [32]
• iSwitch采集 [3]

内容类型

• 期刊论文 [35]

发表日期

• 2021 [1]
• 2020 [2]
• 2019 [1]
• 2018 [2]
• 2017 [2]
• 2016 [5]
• 更多

学科主题

• Chemistry [3]
• Biochemist... [1]
• Biophysics [1]
• Computer S... [1]
• Physics [1]
• 支撑与管理::仿真与... [1]
• 更多

筛选

浏览/检索结果: 共35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 Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 105, 页码: 107893 作者:  Guo,Sheng;  Yang,Jing;  Lei,Yu;  Liu,Bin;  Zhang,Wei   |  收藏  |  浏览/下载：34/0  |  提交时间：2022/04/02 SARS-CoV-2  COVID-19  Homology modeling  Molecular dynamics simulation  Binding free energy  CORONAVIRUS SPIKE PROTEIN  ACTIVATION  GROMACS  ENTRY   Mechanistic in silico modeling of bisphenols to predict estrogen and glucocorticoid disrupting potentials 期刊论文  OAI收割 SCIENCE OF THE TOTAL ENVIRONMENT, 2020, 卷号: 728, 页码: 1-11 作者:  Chen, Qinchang;  Zhou, Chengzhuo;  Shi, Wei;  Wang, Xiaoxiang;  Xia, Pu   |  收藏  |  浏览/下载：31/0  |  提交时间：2021/09/14 Endocrine disruptor  Estrogen receptor  Glucocorticoid receptor  Coregulators  Accelerated molecular dynamics simulations  Binding free energy   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：38/0  |  提交时间：2020/07/01 Free energy calculation  Binding pose  Binding affinity  Spherical coordinates  SAMPL6   Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge 期刊论文  OAI收割 FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321 作者:  Peng, Cheng;  Wang, Jinan;  Yu, Yuqi;  Wang, Guimin;  Chen, Zhaoqiang   |  收藏  |  浏览/下载：22/0  |  提交时间：2020/07/01 atomic charge  binding-free energy  electrostatic polarization  semiempirical quantum mechanics  solvated interaction energy   Molecular docking, binding free energy analysis, and biological evaluation of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors 期刊论文  OAI收割 MEDICINAL CHEMISTRY RESEARCH, 2018, 卷号: 27, 期号: 1, 页码: 332-340 作者:  She, Xin-Xin;  Dong, Qing;  Luo, Hua-Jun;  Wang, Jun-Zhi;  Huang, Nian-Yu   |  收藏  |  浏览/下载：83/0  |  提交时间：2019/06/20 Molecular Docking  Binding  Free Energy  Bisabolonalone Hydrazone Carboxamides  H++  k+-atpase   Structural insight into precursor tRNA processing by yeast ribonuclease P 期刊论文  OAI收割 SCIENCE, 2018, 卷号: 362, 期号: 6415, 页码: 657-+ 作者:  Lan, Pengfei;  Chen, Juan;  Shi, Shaohua;  Wu, Jian;  Lei, Ming   |  收藏  |  浏览/下载：42/0  |  提交时间：2019/04/28 Pre-transfer-rna  Density-functional Thermochemistry  Particle Electron Cryomicroscopy  Free-energy Calculations  Metal-binding Site  Molecular-dynamics  Crystal-structure  Active-site  Biological Applications  2-metal-ion Mechanism   Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies 期刊论文  OAI收割 COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2017, 卷号: 70, 页码: 186-190 作者:  Zhang, Wen;  Qiu, Kai-Xiong;  Yu, Fang;  Xie, Xiao-Guang;  Zhang, Shu-Qun   |  收藏  |  浏览/下载：26/0  |  提交时间：2017/12/11 B-raf Kinase Inhibitors  Virtual Screening  Pharmacophore  Molecular Docking  3d Qsar  Binding Free Energy Calculation   A salt-bridge switch in the molecular recognition between RS receptor and RGD ligand from the ABEEM sigma pi molecular dynamics simulations 期刊论文  OAI收割 MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 13-16, 页码: 1045-1055 作者:  Yu, Ling;  Yang, Zhong-Zhi;  Zhang, Chao;  Zhao, Dong-Xia;  Wang, Qian   |  收藏  |  浏览/下载：29/0  |  提交时间：2019/06/20 Molecular Dynamics  Flexible Recognition  Polarisation Signal  Water-bridge  Binding Free Energy   Molecular docking for drug discovery and development: a widely used approach but far from perfect 期刊论文  OAI收割 FUTURE MEDICINAL CHEMISTRY, 2016, 卷号: 8, 期号: 14 作者:  Wang, Guimin;  Zhu, Weiliang   |  收藏  |  浏览/下载：26/0  |  提交时间：2019/01/08 covalent binding  free energy  molecular docking  scoring function  solvent molecule  structural flexibility  thermodynamics and kinetics   Simulation of coupled folding and binding of an intrinsically disordered protein in explicit solvent with metadynamics 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2016, 卷号: 68, 期号: JULY, 页码: 114-127 作者:  Han, Mengzhi;  Xu, Ji;  Ren, Ying;  Li, Jinghai 收藏  |  浏览/下载：35/0  |  提交时间：2016/11/21 Measles virus nucleoprotein  Intrinsically disordered protein  Coupled folding and binding  Molecular dynamics  Metadynamics  Free energy surface