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Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges.

Naohiro NishikawaKyungreem HanXiongwu WuFlorentina TofoleanuBernard R. Brooks
Published in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
  • free energy
  • objective function
  • mutual information
  • similarity measure
  • lower bound
  • upper bound
  • multi view
  • matching algorithm
  • missing values
  • prior information
  • parameter space
  • markov chain monte carlo