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Rapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromolecules.

Maria M. ReifMartin Zacharias
Published in: J. Comput. Chem. (2016)
Keyphrases
  • domain specific
  • domain independent
  • neural network
  • data mining
  • artificial intelligence
  • artificial neural networks
  • energy function
  • calculation method
  • pairwise