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Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning.

Daniel Platero-RochartTatyana KrivobokovaMichael GasteggerGilbert ReibneggerPedro A. Sánchez-Murcia
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • machine learning
  • molecular dynamics simulations
  • energy consumption
  • data mining
  • data analysis
  • molecular dynamics
  • computer vision
  • machine learning methods
  • database systems
  • active learning
  • state space