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. 2021 May 11;6(20):13204–13217. doi: 10.1021/acsomega.1c01071

Figure 6.

Figure 6

Kinetics of Ca2+ binding to carboxylate oxygen atoms on A- and O-type chondroitin. ACal = A-type chondroitin simulation with Ca2+ using c36_jul20 force field. A’Cal = A-type chondroitin simulation with Ca2+ using c36_jul17 force field. OCal = O-type chondroitin simulation with Ca2+ using c36_jul20 force field. O’Cal = O-type chondroitin simulation with Ca2+ using c36_jul17 force field. “Within 3 Å” indicates binding is defined by a Ca2+–sulfate terminal oxygen distance within 3 Å, and “within 5.3 Å” indicates binding is defined by a Ca2+–sulfate terminal oxygen distance within 5.3 Å. In each panel, the four different-colored traces are from four independent simulations.