Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials.
Jacek JakowskiBilel HadriSteven J. StuartPredrag KrsticStephan IrleDulma NugawelaSophya GarashchukPublished in: XSEDE (2012)
Keyphrases
- high throughput
- molecular dynamics
- microarray
- data generation
- high performance computing
- genome wide
- systems biology
- biological data
- scientific data
- molecular dynamics simulations
- data acquisition
- protein folding
- genomic data
- protein protein interactions
- mass spectrometry
- mass spectrometry data
- real time
- gene expression
- fluid flow
- gene expression data
- computer vision
- data sets