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Showing 1 to 3 of 3 for “"Kirkwood-Buff"”.
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Development of Kirkwood-Buff derived force field for phospholipids
… were developed to reproduce the experimental Kirkwood-Buff (KB) integrals for small molecule analogs and their mixtures with water. This is not possible for the hydrocarbon tails or the lipids. Consequently, a more traditional approach was used to ensure that a variety of common properties of …
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Thermodynamics of salt-polymer aqueous two-phase systems: Theory and experiment.
… based on the work of Pailthrope et al. and on Kirkwood-Buff theory. The effect of polymer-polymer and polymer-salt interactions is represented in the model by Hill osmotic virial coefficients. The polymer molecular weight dependence of the second virial coefficients is predicted with the …
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Optimization of force fields for molecular dynamics
… behavior and accurately predict the value of the Kirkwood Buff (KB) integrals. We further illustrate that a potential that is determined solely by KB information, or the pair correlation function, is not necessarily unique.