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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]:0 TC[Scopus]:0 | Submit date:2021/03/02
Dissolution profile  Machine learning  molecular dynamics (MD) simulations  Pharmacokinetic modeling  Solid dispersion  
Combining Ramachandran plot and molecular dynamics simulation for structural-based variant classification: Using TP53 variants as model Journal article
Computational and Structural Biotechnology Journal, 2020,Volume: 18,Page: 4033-4039
Authors:  Tam,Benjamin;  Sinha,Siddharth;  Wang,San Ming
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2021/03/02
Molecular Dynamic Simulation  Pathogenic  Protein structure  Ramachandran plot  TP53  Variant of Uncertain Significance  
Experimental characterization and molecular dynamic simulation of ketoprofen-cyclodextrin complexes Journal article
CHEMICAL PHYSICS LETTERS, 2019,Volume: 736
Authors:  Qianqian Zhao;  Haoshi Gao;  Yan Su;  Tianhe Huang;  Jiahong Lu;  Hua Yu;  Defang Ouyang
Favorite |  | TC[WOS]:3 TC[Scopus]:2 | Submit date:2019/12/04
Ketoprofen  Cyclodextrin Complexation  Molecular Dynamic Simulation  Molecular Mechanism  Binary System  
Predicting complexation performance between cyclodextrins and guest molecules by integrated machine learning and molecular modeling techniques Journal article
Acta Pharmaceutica Sinica B, 2019,Volume: 9,Issue: 6,Page: 1241-1252
Authors:  Zhao,Qianqian;  Ye,Zhuyifan;  Su,Yan;  Ouyang,Defang
Favorite |  | TC[WOS]:12 TC[Scopus]:15 | Submit date:2021/03/02
Binding free energy  Cyclodextrin  Deep learning  Ketoprofen  LightGBM  Machine learning  Molecular modeling  Random forest  
A lung sound category recognition method based on wavelet decomposition and BP neural network Journal article
International Journal of Biological Sciences, 2019,Volume: 15,Issue: 1,Page: 195-207
Authors:  Shi Y.;  Li Y.;  Cai M.;  Zhang X.D.
Adobe PDF | Favorite |  | TC[WOS]:7 TC[Scopus]:11 | Submit date:2021/03/03
Bp Neural Network  Category Recognition  Linear Discriminant Analysis  Lung Sound  Wavelet De-noising  
Computer-Aided Formulation Design for a Highly Soluble Lutein-Cyclodextrin Multiple-Component Delivery System Journal article
MOLECULAR PHARMACEUTICS, 2018,Volume: 15,Issue: 4,Page: 1664-1673
Authors:  Zhao, Qianqian;  Miriyala, Nikhila;  Su, Yan;  Chen, Weijie;  Gao, Xuejiao;  Shao, Ling;  Yan, Ru;  Li, Haifeng;  Yao, Xiaojun;  Cao, Dongsheng;  Wang, Yitao;  Ouyang, Defang
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Lutein  Cyclodextrin  Multiple-component System  Molecular Dynamics Simulation  Bioavailability  Computer-aided Formulation Design  
Drug-loaded pH-responsive polymeric micelles: Simulations and experiments of micelle formation, drug loading and drug release Journal article
COLLOIDS AND SURFACES B-BIOINTERFACES, 2017,Volume: 158,Page: 709-716
Authors:  Li, Qiu;  Yao, Weishang;  Yu, Xiang;  Zhang, Baolei;  Dong, Junxing;  Jin, Yiguang
Favorite |  | TC[WOS]:19 TC[Scopus]:19 | Submit date:2018/10/30
Block copolymer  Computer simulation  pH-responsive  Polymeric micelles  Paclitaxel  Molecular dynamics  Coarse grain  Dissipative particle dynamics  
Molecular Simulation of the Ions Ultraconfined in the Nanometer-Channel of Calcium Silicate Hydrate: Hydration Mechanism, Dynamic Properties, and Influence on the Cohesive Strength Journal article
Inorganic Chemistry, 2017,Volume: 56,Issue: 4,Page: 1881-1896
Authors:  Hou D.;  Hu C.;  Li Z.
Favorite |  | TC[WOS]:10 TC[Scopus]:12 | Submit date:2019/04/08
Insights into the structural perturbations of spliced variants of CD44: a modeling and simulation approach Journal article
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2017,Volume: 35,Issue: 2,Page: 354-367
Authors:  Patel, Shanaya;  Shaikh, Faraz;  Devaraji, Vinod;  Radadiya, Ashish;  Shah, Kanisha;  Shah, Anamik;  Rawal, Rakesh
Favorite |  | TC[WOS]:4 TC[Scopus]:4 | Submit date:2018/10/30
CD44  hyaluronan  molecular docking  molecular dynamic simulation  structural perturbations and tumorigenesis  
Confined Water Dissociation in Disordered Silicate Nanometer-Channels at Elevated Temperatures: Mechanism, Dynamics and Impact on Substrates Journal article
Langmuir, 2016,Volume: 32,Issue: 17,Page: 4153-4168
Authors:  Hou D.;  Li D.;  Zhao T.;  Li Z.
Favorite |  | TC[WOS]:18 TC[Scopus]:20 | Submit date:2019/04/08