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Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Benjamin A. EllingsonMatthew T. GeballeStanislaw WlodekChristopher I. BaylyA. Geoffrey SkillmanAnthony Nicholls
Published in: J. Comput. Aided Mol. Des. (2014)
Keyphrases
  • higher order
  • databases
  • feature selection
  • database systems
  • objective function
  • evolutionary algorithm
  • open source
  • markov random field
  • computationally efficient
  • event driven