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Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein-Ligand Sampling.

Wenlang LiuZhenhao LiuHao LiuLance M. WesterhoffZheng Zheng
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • molecular dynamics
  • prior knowledge
  • pairwise
  • model selection
  • probabilistic model
  • free energy
  • bayesian networks
  • state space
  • unsupervised learning
  • energy function