New Lennard-Jones parameters optimized for 1D-RISM with PSE-3 closure improve HFE, IOD, and mean activity coefficients for monovalent ions and yield better 3D-RISM results for ion-DNA interactions at physiological and higher salt concentrations.
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Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
New Lennard-Jones parameters optimized for 1D-RISM with PSE-3 closure improve HFE, IOD, and mean activity coefficients for monovalent ions and yield better 3D-RISM results for ion-DNA interactions at physiological and higher salt concentrations.