Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein-Protein Interaction.
Yadi XuXiaoyu GuoDengjie YanXihan DangLi GuoTao JiaQiantao WangPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- molecular dynamics
- protein protein interactions
- high throughput
- molecular dynamics simulations
- virtual screening
- computational methods
- scientific data
- high performance computing
- network topology
- systems biology
- protein folding
- structural properties
- biological data
- drug discovery
- network analysis
- fluid flow
- high precision
- machine learning
- biological networks
- data sets