Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions.

  title={Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions.},
  author={Pritam Ganguly and Debashish Mukherji and Christoph Junghans and Nico F A van der Vegt},
  journal={Journal of chemical theory and computation},
  volume={8 5},
We present an approach to systematically coarse-grain liquid mixtures using the fluctuation solution theory of Kirkwood and Buff in conjunction with the iterative Boltzmann inversion method. The approach preserves both the liquid structure at pair level and the dependence of solvation free energies on solvent composition within a unified coarse-graining framework. To test the robustness of our approach, we simulated urea-water and benzene-water systems at different concentrations. For urea… CONTINUE READING
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