Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules.
Kshitij MehtaMassimiliano Lupo PasiniStephan IrlePilsun YooFrédéric SuterDmitry GanyushinScott KlaskyPublished in: IPDPS (Workshops) (2024)
Keyphrases
- data intensive
- chemical compounds
- chemical reactions
- data management
- web services
- data access
- virtual screening
- big data
- geographically distributed
- earth science
- globally distributed
- grid computing
- chemical reaction
- drug discovery
- grid technology
- databases
- information processing
- database management systems
- query processing
- relational databases
- multimedia