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Balancing selectivity vs stability using molecular dynamics and umbrella sampling.

Jérémie MortierElisabeth K. NyakaturaMarkus MiettinenCarsten BaldaufGerhard WolberBeate Koksch
Published in: J. Cheminformatics (2014)
Keyphrases
  • molecular dynamics
  • high performance computing
  • molecular dynamics simulations
  • scientific data
  • protein folding
  • fluid flow