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Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations.

Malte DöntgenFelix SchmalzWassja A. KoppLeif C. KrögerKai Leonhard
Published in: J. Chem. Inf. Model. (2018)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • scientific data
  • high performance computing
  • databases
  • data mining
  • protein folding
  • fluid flow
  • scheduling problem
  • management system