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Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations.

Alberto CuzzolinMattia SturleseGiuseppe DeganuttiVeronica SalmasoDavide SabbadinAntonella CiancettaStefano Moro
Published in: J. Chem. Inf. Model. (2016)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • fluid flow
  • semi supervised
  • computer vision
  • supervised learning