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A molecular dynamics study of silicene reinforced cement composite at different humidity: Surface structure, bonding, and mechanical properties Journal article
Construction and Building Materials, 2021,Volume: 291
Authors:  Hou, Dongshuai;  Zhang, Wei;  Chen, Zheng;  Zheng, Qi;  Sun, Guoxing;  Liang, Rui
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2021/09/17
C-S-H  Mechanical performance  Molecular dynamics  Silicene  Surface structure  
Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs) Journal article
Journal of Materials Chemistry C, 2021,Volume: 9,Issue: 14,Page: 4748-4756
Authors:  Geng, Jiazhong;  An, Keyu;  Chan, Iat Neng;  Ai, Haoqiang;  Lo, Kin Ho;  Ng, Kar Wei;  Kawazoe, Yoshiyuki;  Pan, Hui
Favorite |  | TC[WOS]:1 TC[Scopus]:1 | Submit date:2021/09/10
In situ pepsin-assisted needle assembly of magnetic-graphitic-nanocapsules for enhanced gastric retention and mucus penetration Journal article
Nano Today, 2021,Volume: 36
Authors:  Cai,Xinqi;  Xu,Yiting;  Zhao,Lina;  Xu,Jiamei;  Li,Shengkai;  Wen,Chaoqi;  Xia,Xin;  Dong,Qian;  Hu,Xiaoxiao;  Wang,Xiaofeng;  Chen,Long;  Chen,Zhuo;  Tan,Weihong
Favorite |  | TC[WOS]:1 TC[Scopus]:2 | Submit date:2021/03/09
Gastric retention  Harsh gastric environment  Magnetic-graphitic-nanocapsule needle  Mucus penetration  Pepsin-assisted assembly  
An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design Journal article
European Journal of Pharmaceutics and Biopharmaceutics, 2021,Volume: 158,Page: 336-346
Authors:  Gao,Hanlu;  Wang,Wei;  Dong,Jie;  Ye,Zhuyifan;  Ouyang,Defang
Favorite |  | TC[WOS]:1 TC[Scopus]:5 | Submit date:2021/03/02
Dissolution Profile  Machine Learning  Molecular Dynamics (Md) Simulations  Pharmacokinetic Modeling  Solid Dispersion  
Functionalization enhancement interfacial bonding strength between graphene sheets and calcium silicate hydrate: Insights from molecular dynamics simulation Journal article
Construction and Building Materials, 2020,Volume: 261
Authors:  Wang, Pan;  Qiao, Gang;  Hou, Dongshuai;  Jin, Zuquan;  Wang, Muhan;  Zhang, Jinrui;  Sun, Guoxing
Favorite |  | TC[WOS]:1 TC[Scopus]:1 | Submit date:2021/09/17
Calcium Silicate Hydrate  Functionalized Graphene Sheets  Interfacial Bonding Properties  Molecular Dynamics Simulation  
Coupling effects in electromechanical ion transport in graphene nanochannels Journal article
Physical Review E, 2020,Volume: 102,Issue: 3
Authors:  Jin,Yakang;  Ng,Tiniao;  Tao,Ran;  Luo,Shuang;  Su,Yan;  Li,Zhigang
Favorite |  | TC[WOS]:4 TC[Scopus]:4 | Submit date:2021/03/11
Water Transport Mechanisms of Poly(acrylic acid), Poly(vinyl alcohol), and Poly(ethylene glycol) in C-S-H Nanochannels: A Molecular Dynamics Study Journal article
Journal of Physical Chemistry B, 2020,Volume: 124,Issue: 28,Page: 6095-6104
Authors:  Yu, Jiao;  Gao, Song;  Hou, Dongshuai;  Wang, Pan;  Sun, Guoxing
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How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study Journal article
AIChE Journal, 2020,Volume: 66,Issue: 5
Authors:  Huang,Yiping;  Ji,Yuanhui;  Zhang,Mao;  Ouyang,Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2021/03/02
Hydrogen Bond  Ibuprofen  Imidazolium Ionic Liquids  Molecular Dynamics Simulation  Solvation Mechanism  Van Der Waals Force  
Solvation structure and molecular interactions of ibuprofen with ethanol and water: A theoretical study Journal article
Fluid Phase Equilibria, 2020,Volume: 510
Authors:  Zhang,Mao;  Huang,Yiping;  Hao,Dule;  Ji,Yuanhui;  Ouyang,Defang
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Hydrogen Bonds  Ibuprofen  Interactions  Molecular Dynamics Simulations  Solvents  
In Vitro and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide Journal article
Molecular Therapy - Oncolytics, 2020,Volume: 16,Page: 7-19
Authors:  Ma,Rui;  Wong,Sin Wa;  Ge,Lilin;  Shaw,Chris;  Siu,Shirley W.I.;  Kwok,Hang Fai
Favorite |  | TC[WOS]:14 TC[Scopus]:13 | Submit date:2021/03/04
angiogenesis  anticancer peptides  antimicrobial peptides  apoptosis  drug discovery and development  molecular dynamics  targeted therapy