. 2021 Jan 19;54(3):1137–1146. doi: 10.1021/acs.macromol.0c02242

Table 1. Probability (±One Standard Deviation) of Close Contact (<3 Å) of Na⁺ or Ca²⁺ Cations with the Carboxyl (O6A/B) or Amide (O2N) Oxygens, or with Both Oxygens Simultaneously (O6A/B & O2N).

probability of close contact with the cation	O2N (%)	O6A/B (%)	O2N and O6A/B (%)
HA in NaCl	1.8 ± 0.7	1.1 ± 0.7	0.3 ± 0.3
HA in CaCl₂-OPLS	17.2 ± 1.9	42.9 ± 0.0	17.2 ± 1.9
HA in CaCl₂-Deublein	18.1 ± 3.8	25.6 ± 10.1	9.9 ± 8.5

Table 1. Probability (±One Standard Deviation) of Close Contact (<3 Å) of Na+ or Ca2+ Cations with the Carboxyl (O6A/B) or Amide (O2N) Oxygens, or with Both Oxygens Simultaneously (O6A/B & O2N).