Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?
Michael BetzTobias WulsdorfStefan G. KrimmerGerhard KlebePublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- experimental data
- test cases
- molecular dynamics simulations
- molecular dynamics
- test case selection
- regression testing
- test data
- software testing
- drug design
- test case generation
- physical models
- test suite
- set of test cases
- scientific data
- drug discovery
- virtual screening
- mathematical models
- test suite reduction
- protein folding
- three dimensional
- test set
- object oriented
- testing process
- fluid flow
- high performance computing
- number of test cases
- finite element model
- data sets
- software maintenance
- high throughput
- fine grained
- distributed systems
- source code
- data mining