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Coarse-grained ions without charges: reproducing the solvation structure of NaCl in water using short-ranged potentials.
DeMille RC, Molinero V. DeMille RC, et al. Among authors: molinero v. J Chem Phys. 2009 Jul 21;131(3):034107. doi: 10.1063/1.3170982. J Chem Phys. 2009. PMID: 19624181
A coarse-grained model of NaCl in water is presented where the ions are modeled without charge to avoid computationally challenging electrostatics. A monatomic model of water [V. Molinero and E. B. Moore, J. Phys. Chem. B 113, 4008 (2009)] is used as the basis for t …
A coarse-grained model of NaCl in water is presented where the ions are modeled without charge to avoid computationally challenging electros …
117 results