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Estimating the ligand-binding affinity via λ-dependent umbrella sampling simulations.

Son Tung Ngo
Published in: J. Comput. Chem. (2021)
Keyphrases
  • pairwise
  • rigid body
  • monte carlo
  • sample size
  • random sampling
  • neural network
  • databases
  • simulation model
  • sampling methods
  • sampled data
  • sampling strategy