Fast conformational clustering of extensive molecular dynamics simulation data.
Simon HunklerKay DiederichsOleksandra KukharenkoChristine PeterPublished in: CoRR (2023)
Keyphrases
- simulation data
- molecular dynamics
- protein folding
- numerical simulations
- data sets
- databases
- molecular dynamics simulations
- high performance computing
- high dimensional
- parallel algorithm
- high dimensionality
- high dimensional data
- scientific data
- management system
- scheduling problem
- data points
- fluid flow
- data analysis