Molecular dynamics of Mycobacterium tuberculosis KasA: implications for inhibitor and substrate binding and consequences for drug design.
Benjamin SchaeferCaroline KiskerChristoph A. SotrifferPublished in: J. Comput. Aided Mol. Des. (2011)
Keyphrases
- drug design
- molecular dynamics
- hiv protease
- protein protein interactions
- protein structure prediction
- protein folding
- coarse grained
- high performance computing
- computational methods
- molecular dynamics simulations
- drug discovery
- scientific data
- high throughput
- quantitative structure activity
- biological data
- fine grained
- network analysis
- fluid flow
- network topology
- database
- structural properties
- machine learning
- systems biology
- early stage
- social network analysis