. 2016 Jun 13;12(7):3382–3389. doi: 10.1021/acs.jctc.6b00173

Table 3. Summary of Mg²⁺ Ion Chelation Events^a.

ion model	no. of simulations with a chelation event	av no. of chelating Mg²⁺ (out of 12 total Mg²⁺ ions)	av occupancy of chelating Mg²⁺
Aqvist	0	n.f.	n/a
Merz	0	n.f.	n/a
Villa	6	0.8 ± 0.8	0.70 ± 0.20
12-6-4	10	7.8 ± 1.6	0.72 ± 0.24
m12-6-4	10	3.9 ± 1.8	0.65 ± 0.27

n.f. = not found; n/a = not available.

Table 3. Summary of Mg2+ Ion Chelation Eventsa.