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Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations.

Carlos Ramírez-PalaciosHein J. WijmaSebastian ThallmairSiewert J. MarrinkDick B. Janssen
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • molecular dynamics simulations
  • prediction accuracy
  • databases
  • database
  • data analysis
  • active learning
  • parallel algorithm