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Dependence of zeolite topology on alkane diffusion inside diverse channels 期刊论文
AICHE JOURNAL, 2020, 页码: 14
Authors:  Liu, Zhiqiang;  Zhou, Jian;  Tang, Xiaomin;  Liu, Fujian;  Yuan, Jiamin;  Li, Guangchao;  Huang, Ling;  Krishna, Rajamani;  Huang, Kuan;  Zheng, Anmin
Favorite  |  View/Download:5/0  |  Submit date:2020/07/02
confined diffusion  heterogeneous catalysis  molecular simulations  zeolite catalysts  
Accurate estimation of diffusion coefficient for molecular identification in a complex background 期刊论文
ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 2020, 页码: 7
Authors:  Yuan, Bin;  Zhang, Xu;  Kamal, Ghulam Mustafa;  Jiang, Bin;  Liu, Maili
Favorite  |  View/Download:5/0  |  Submit date:2020/07/02
Diffusion coefficient  Derivative spectra  Savitzky-Golay  Molecule identification  
A Virulence-Associated Glycolipid with Distinct Conformational Attributes: Impact on Lateral Organization of Host Plasma Membrane, Autophagy, and Signaling 期刊论文
ACS CHEMICAL BIOLOGY, 2020, 卷号: 15, 期号: 3, 页码: 740-750
Authors:  Dadhich, Ruchika;  Mishra, Manjari;  Ning, Shangbo;  Jana, Santanu;  Sarpe, Vikram A.;  Mahato, Jaladhar;  Duan, Mojie;  Kulkarni, Suvarn S.;  Kapoor, Shobhna
Favorite  |  View/Download:4/0  |  Submit date:2020/07/02
Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays 期刊论文
GENOMICS PROTEOMICS & BIOINFORMATICS, 2019, 卷号: 16, 期号: 6, 页码: 416-427
Authors:  Zhou, Wenfang;  Duan, Mojie;  Fu, Weitao;  Pang, Jinping;  Tang, Qin;  Sun, Huiyong;  Xu, Lei;  Chang, Shan;  Li, Dan;  Hou, Tingjun
Favorite  |  View/Download:25/0  |  Submit date:2019/06/24
Androgen receptor  AR ligand  Virtual screening  AR agonist  AR antagonist  
The Observation of Ligand-Binding-Relevant Open States of Fatty Acid Binding Protein by Molecular Dynamics Simulations and a Markov State Model 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2019, 卷号: 20, 期号: 14, 页码: 13
Authors:  Guo, Yue;  Duan, Mojie;  Yang, Minghui
Favorite  |  View/Download:10/0  |  Submit date:2019/10/14
fatty acid binding protein  invisible intermediate states  transition time  binding mechanism  molecular dynamics simulation  
All-atom structure ensembles of islet amyloid polypeptides determined by enhanced sampling and experiment data restraints 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2019, 卷号: 87, 期号: 7, 页码: 541-550
Authors:  Su, Xinyue;  Wang, Ke;  Liu, Na;  Chen, Jiawen;  Li, Yong;  Duan, Mojie
Favorite  |  View/Download:12/0  |  Submit date:2019/10/14
aggregation  chemical shift restraint  islet amylod polypeptide  metadynamics  
Thermodynamic and molecular insights into the absorption of H2S, CO2, and CH4 in choline chloride plus urea mixtures 期刊论文
AICHE JOURNAL, 2019, 卷号: 65, 期号: 5, 页码: 10
Authors:  Liu, Fujian;  Chen, Wei;  Mi, Jinxing;  Zhang, Jia-Yin;  Kan, Xun;  Zhong, Fu-Yu;  Huang, Kuan;  Zheng, An-Min;  Jiang, Lilong
Favorite  |  View/Download:25/0  |  Submit date:2019/06/24
deep eutectic solvents  natural gas upgrading  selective gas absorption  theoretical calculation  thermodynamic analysis  
Optimization of band-selective homonuclear dipolar recoupling in solid-state NMR by a numerical phase search 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 150, 期号: 15, 页码: 14
Authors:  Zhang, Zhengfeng;  Liu, Hui;  Deng, Jing;  Tycko, Robert;  Yang, Jun
Favorite  |  View/Download:25/0  |  Submit date:2019/06/24
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 卷号: 59, 期号: 2, 页码: 842-857
Authors:  Jin, Ye;  Duan, Mojie;  Wang, Xuwen;  Kong, Xiaotian;  Zhou, Wenfang;  Sun, Huiyong;  Liu, Hui;  Li, Dan;  Yu, Huidong;  Li, Youyong;  Hou, Tingjun
Favorite  |  View/Download:23/0  |  Submit date:2019/06/24
Theoretical studies of strong-field photoionization of CH3I 期刊论文
CHEMICAL PHYSICS, 2019, 卷号: 516, 页码: 28-32
Authors:  Shi, Fan;  Zhang, Yingfeng;  Qi, Ji;  Song, Hongwei;  Yang, Minghui
Favorite  |  View/Download:31/0  |  Submit date:2018/12/17