Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
Bharath RaghavanMirko PaulikatKatya AhmadLara CalleaAndrea RizziEmiliano IppolitiDavide MandelliLaura BonatiMarco de VivoPaolo CarloniPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- massively parallel
- high performance computing
- drug design
- parallel computing
- fine grained
- protein structure prediction
- parallel architectures
- protein protein interactions
- quantitative structure activity
- drug discovery
- special case
- software engineering
- network topology
- computational methods
- parallel machines
- graphics processing units