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Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm.

Masahiro KinoshitaYuko OkamotoFumio Hirata
Published in: J. Comput. Chem. (1997)
Keyphrases
  • free energy
  • dynamic programming
  • objective function
  • optimal solution
  • k means
  • expectation maximization
  • matching algorithm
  • fixed point
  • parameter settings