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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…
physics.chem-ph2013★ 16 cited
The water supercooled regime as described by four common water models
David C. Malaspina, Aleida J. Bermudez di Lorenzo, Rodolfo G. Pereyra +2
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temp…