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Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods.

Akash KhandelwalStefan Balaz
Published in: J. Comput. Aided Mol. Des. (2007)
Keyphrases
  • monte carlo simulation
  • significant improvement
  • mathematical models
  • density estimation
  • neural network
  • computational cost
  • machine learning methods