Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.
Xin WuPavlo O. DralAxel KoslowskiWalter ThielPublished in: J. Comput. Chem. (2019)
Keyphrases
- data analysis
- big data
- molecular dynamics
- protein structure prediction
- data mining
- rough sets
- data collection
- error bounds
- knowledge discovery
- closed form
- approximation algorithms
- drug design
- databases
- approximation schemes
- dna computing
- clustering algorithm
- approximation error
- information visualization
- queueing networks
- computational biology
- pattern discovery
- high dimensional data