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Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations.

Charleen G. DonMartin Smiesko
Published in: J. Chem. Inf. Model. (2020)
Keyphrases
  • case study
  • simulation environment
  • chemical reaction
  • database
  • data sets
  • simulation model
  • simulation models
  • activity theory
  • activity patterns