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AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble.

Badi Abdul-WahidHaoyun FengDinesh RajanRonan CostaouecEric DarveDouglas ThainJesús A. Izaguirre
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • molecular dynamics
  • scientific data
  • high performance computing
  • molecular dynamics simulations
  • learning algorithm
  • protein folding
  • fluid flow
  • theoretical analysis
  • resource allocation