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Computational pharmaceutics - A new paradigm of drug delivery Journal article
Journal of Controlled Release, 2021,Volume: 338,Page: 119-136
Authors:  Wang, Wei;  Ye, Zhuyifan;  Gao, Hanlu;  Ouyang, Defang
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Artificial intelligence  Computational pharmaceutics  Machine learning  Mathematical modeling  Molecular modeling  PBPK modeling  Process simulation  
Development of arteannuin B sustained-release microspheres for anti-tumor therapy by integrated experimental and molecular modeling approaches Journal article
Pharmaceutics, 2021,Volume: 13,Issue: 8
Authors:  Wang, Yanqing;  Huang, Weijuan;  Wang, Nannan;  Ouyang, Defang;  Xiao, Lifeng;  Zhang, Sirui;  Ou, Xiaozheng;  He, Tingsha;  Yu, Rongmin;  Song, Liyan
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Antitumor activity  Arteannuin B  Microsphere  Molecular modeling  Pharmacokinetics  PLGA  Sustained release  
Comparative metabolic modeling of multiple sulfate-reducing prokaryotes reveals versatile energy conservation mechanisms Journal article
Biotechnology and Bioengineering, 2021,Volume: 118,Issue: 7,Page: 2676-2693
Authors:  Tang, Wen Tao;  Hao, Tian Wei;  Chen, Guang Hao
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comparative genomics  dissimilatory sulfate reduction  energy metabolism  genome-scale metabolic model  metabolic modeling  
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
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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
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Bioavailability  Hot-melt Extrusion  Lycopene  Molecular Dynamics Simulation  Ternary Formulation  
Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation Journal article
Asian Journal of Pharmaceutical Sciences, 2021,Volume: 16,Issue: 4,Page: 494-507
Authors:  Gao, Haoshi;  Su, Yan;  Wang, Wei;  Xiong, Wei;  Sun, Xiyang;  Ji, Yuanhui;  Yu, Hua;  Li, Haifeng;  Ouyang, Defang
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Andrographolide  Cyclodextrins  Integrated Computer-aided Formulation Design  Machine Learning  Molecular Dynamic Simulation  Physiologically Based Absorption Modeling  
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
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Dissolution Profile  Machine Learning  Molecular Dynamics (Md) Simulations  Pharmacokinetic Modeling  Solid Dispersion  
Integrated in silico formulation design of self-emulsifying drug delivery systems Journal article
Acta Pharmaceutica Sinica B, 2021
Authors:  Gao, Haoshi;  Jia, Haoyue;  Dong, Jie;  Yang, Xinggang;  Li, Haifeng;  Ouyang, Defang
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Central composite design  Meloxicam  Molecular dynamic simulation  Random forest  Self-emulsifying drug delivery system  
Food bioactive small molecule databases: Deep boosting for the study of food molecular behaviors Journal article
Innovative Food Science and Emerging Technologies, 2020,Volume: 66
Authors:  Yang,Zheng Fei;  Xiao,Ran;  Luo,Fei Jun;  Lin,Qin Lu;  Ouyang,Defang;  Dong,Jie;  Zeng,Wen Bin
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Bioactive Data  Food  Food Compound  Food Database  Small Molecule  
Insights on the molecular structure evolution for tricalcium silicate and slag composite: From 29Si and 27Al NMR to molecular dynamics Journal article
Composites Part B: Engineering, 2020,Volume: 202
Authors:  Hou, Dongshuai;  Wu, Cong;  Yang, Qingrui;  Zhang, Wei;  Lu, Zeyu;  Wang, Pan;  Li, Jinhui;  Ding, Qingjun
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C-A-S-H gel  Microstructure  NMR  Reactive force field molecular dynamics  Slag powder  Tricalcium silicate