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Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random Acceleration Molecular Dynamics Simulations.

Leon WehrhanBettina G. Keller
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • data analysis
  • complex systems
  • molecular dynamics simulations
  • state space
  • motion field
  • finite element