Calcium ions play a key role in cell signaling processes, yet the molecular nature of their interaction with heterogenous membranes is difficult to study with traditional techniques. Model parameters were developed for sodium, calcium and chloride ions within the framework of the CgProt coarse-grained force field for molecular dynamics simulation of membrane-protein systems. Similar to atomistic simulations, highly attractive behavior was observed for calcium with the zwitterionic POPC/POPE membrane interfaces. Both sodium and calcium preferentially bound to the phosphate region of anionic POPG bilayers. The addition of CaCl<sub>2</sub> to coarse-grained simulations had the effect of stabilizing the lipid bilayer. Saturating POPE and POPG membranes with calcium chloride enabled low or zero tension simulations in the water-free model. Close agreement in the area per lipid is obtained compared to results from atomistic simulations, indicating the utility of the model for large scale membrane simulations.

Coarse-grained simulation of cation interactions with lipid bilayers

2019 Spring National Meeting

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