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Size and stoichiometric dependence of thermal conductivities of InxGa1-xN: A molecular dynamics study Journal article
Computational Materials Science, 2022,Volume: 207
Authors:  Wang, Bowen;  Yan, Xuefei;  Yan, Hejin;  Cai, Yongqing
Favorite |  | TC[WOS]:1 TC[Scopus]:1 | Submit date：2022/05/13
InxGa1-xN  Mean free path  Phonon  Thermal conductivity  
Exploring two types of prenylated bitter compounds from hop plant (Humulus lupulus L.) against α-glucosidase in vitro and in silico Journal article
Food Chemistry, 2022,Volume: 370
Authors:  Wang, Limin;  Zhang, Yunsen;  Johnpaul, I. Agbaka;  Hong, Kai;  Song, Yumei;  Yang, Xiao;  Lv, Chenyan;  Ma, Changwei
Favorite |  | TC[WOS]:0 TC[Scopus]:2 | Submit date：2022/03/04
Inhibition Mechanism  Isoxanthohumol  Lupulone  Molecular Dynamics Simulation  Α-glucosidase  
Rbd double mutations of sars-cov-2 strains increase transmissibility through enhanced interaction between rbd and ace2 receptor Journal article
Viruses, 2022,Volume: 14,Issue: 1
Authors:  Sinha, Siddharth;  Tam, Benjamin;  Wang, San Ming
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date：2022/02/21
Antibody Escape  Free Energy  Md Simulations  Mm/gbsa  Sars-cov-2  Variants  
The role of hydrogen-bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study Journal article
AIChE Journal, 2022
Authors:  Huang, Yiping;  Ouyang, Defang;  Ji, Yuanhui
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date：2022/05/17
aspirin  DFT calculations  etomidate  hydrogen-bond basicity and acidity  ionic liquids  molecular dynamics simulation  solvation mechanism  
The discovery of berberine erythrocyte-hemoglobin self-assembly delivery system: a neglected carrier underlying its pharmacokinetics Journal article
Drug Delivery, 2022,Volume: 29,Issue: 1,Page: 856-870
Authors:  Yu, Qiuxia;  Li, Minhua;  Chen, Hanbin;  Xu, Lieqiang;  Cheng, Juanjuan;  Lin, Guoshu;  Liu, Yuhong;  Su, Ziren;  Yang, Xiaobo;  Li, Yucui;  Chen, Jiannan;  Xie, Jianhui
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date：2022/05/17
Berberine  erythrocyte  hemoglobin  pharmacokinetics  self-assembly system  
Thermomechanical properties of silica–epoxy nanocomposite modified by hyperbranched polyester: A molecular dynamics simulation Journal article
High Performance Polymers, 2021,Volume: 33,Issue: 10,Page: 1153-1164
Authors:  Zhang, Jianwen;  Wang, Dongwei;  Wang, Lujia;  Zuo, Wanwan;  Ma, Xiaohua;  Du, Shuai;  Zhou, Lijun
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date：2022/01/14
Hyperbranched Polyester  Microstructure  Molecular Dynamics  Silica–epoxy Nanocomposites  Thermomechanical Properties  
Comprehensive identification of deleterious TP53 missense VUS variants based on their impact on TP53 structural stability Journal article
International Journal of Molecular Sciences, 2021,Volume: 22,Issue: 21
Authors:  Tam, Benjamin;  Sinha, Siddharth;  Qin, Zixin;  Wang, San Ming
Favorite |  | TC[WOS]:1 TC[Scopus]:0 | Submit date：2021/12/08
Deleterious  Molecular Dynamic Simulations  Ramachandran Plot  Tp53  Vus  
Effect of terminal groups on thermomechanical and dielectric properties of silica–epoxy composite modified by hyperbranched polyester Journal article
Polymers, 2021,Volume: 13,Issue: 15
Authors:  Zhang, Jianwen;  Wang, Dongwei;  Wang, Lujia;  Zuo, Wanwan;  Zhou, Lijun;  Hu, Xue;  Bao, Dingyu
Favorite |  | TC[WOS]:1 TC[Scopus]:1 | Submit date：2021/12/08
Dielectric Properties  Hyperbranched Polyester  Molecular Dynamics  Silica–epoxy Composite  Terminal Groups  Thermomechanical Properties  
Insights on failure modes of calcium-silicate-hydrate interface strengthened by polyacrylamides: Structure, dynamic and mechanical properties Journal article
Construction and Building Materials, 2021,Volume: 278
Authors:  Qiao, Gang;  Hou, Dongshuai;  Wang, Pan;  Lu, Zeyu
Favorite |  | TC[WOS]:1 TC[Scopus]:5 | Submit date：2021/12/07
Bond Stability  Molecular Dynamics Simulation  Pam Hydrolysis Degree  The Location Of Fracture Shifted  
Development of a Highly Water-Soluble Lycopene Cyclodextrin Ternary Formulation by the Integrated Experimental and Modeling Techniques Journal article
AAPS PharmSciTech, 2021,Volume: 22,Issue: 1
Authors:  Ma,Yan;  Zhong,Liuting;  Peng,Zhuo;  Liu,Xinyang;  Ouyang,Defang;  Guan,Shixia
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date：2021/03/02
Bioavailability  Hot-melt Extrusion  Lycopene  Molecular Dynamics Simulation  Ternary Formulation