Interaction Models for Water in Relation to Protein Hydration

  title={Interaction Models for Water in Relation to Protein Hydration},
  author={Herman J. C. Berendsen and Johan P. M. Postma and Wilfred F. van Gunsteren and Jan Hermans},
For molecular dynamics simulations of hydrated proteins a simple yet reliable model for the intermolecular potential for water is required. Such a model must be an effective pair potential valid for liquid densities that takes average many-body interactions into account. We have developed a three-point charge model (on hydrogen and oxygen positions) with a Lennard-Jones 6–12 potential on the oxygen positions only. Parameters for the model were determined from 12 molecular dynamics runs covering… 

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