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ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

Simone MarsiliGiorgio Federico SignoriniRiccardo ChelliMassimo MarchiPiero Procacci
Published in: J. Comput. Chem. (2010)
Keyphrases
  • molecular dynamics
  • free energy
  • high performance computing
  • scientific data
  • molecular dynamics simulations
  • neural network
  • model selection
  • distributed systems
  • numerical simulations
  • fault tolerance
  • protein folding