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Exploiting molecular dynamics in Nested Sampling simulations of small peptides.

Nikolas S. BurkoffRobert J. N. BaldockCsilla VárnaiDavid L. WildGábor Csányi
Published in: Comput. Phys. Commun. (2016)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • fluid flow
  • amino acids
  • databases
  • computer vision
  • massively parallel
  • response time