most citedAssociation Free Energies of Metal Cations with Mesylate and Acetate in Brine Calculated via Molecular Dynamics Simulation

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physics.chem-ph2018★ 2 cited

Association Free Energies of Metal Cations with Mesylate and Acetate in Brine Calculated via Molecular Dynamics Simulation

Sung Hyun Park, Rikkert J. Nap, Igal Szleifer

Here we report results from fully-atomistic molecular dynamics simulations and present the calculated binding free energies of the associations between metal cations and anionic fu…