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. 2014 Nov 26;118(51):14827–14832. doi: 10.1021/jp511702w

Figure 2.

Figure 2

Number of Na+ bound per POPC molecule at three NaCl bulk concentrations (systems 1–3 in Table 1). MD: molecular dynamics; PBE: nonlinear Poisson–Boltzmann equation (without Stern layer); PBES: PBE with Stern layer; SMPBE: size-modified Poisson–Boltzmann equation (without Stern layer). Subfigures (a)–(h) use eight different parameter sets; each is a combination of a molecular surface (VDWS, FPS, SAS, IAS, see Figure 1) and an ion radius set (VDW radius, RDF radius, see Table 2). (g) turns out to be identical to (e) because the Na+ VDW radius happens to be the same as the radius of water, 1.4 Å, and so the SAS in (e) is exactly the same as the IAS in (g).