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Performance of Molecular Dynamics Acceleration Strategies on Composable Cyberinfrastructure.

Richard LawrenceDhruva K. ChakravortyLisa M. PerezHonggao LiuZhenhua HeWesley BrashearJoshua WinchellJames X. MaoChun-Yaung Lu
Published in: PEARC (2024)
Keyphrases
  • molecular dynamics
  • high performance computing
  • scientific data
  • protein folding
  • molecular dynamics simulations
  • databases
  • database systems
  • active learning
  • state space
  • motion estimation
  • sensor networks
  • fluid flow