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Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

Karel Mena-UleciaFabian Gonzalez-NorambuenaAriela Vergara JaqueHoracio PobleteWilliam TiznadoJulio Caballero
Published in: J. Comput. Chem. (2018)
Keyphrases
  • free energy
  • belief propagation
  • amino acids
  • k means
  • upper bound
  • graphical models
  • dynamic programming
  • fixed point
  • protein sequences
  • sequence alignment
  • mass spectrometry data