Molecular simulation is an important tool for understanding biological processes and pathways.  Calcium ions play a key role in many different biological signaling processes, yet much remains unknown concerning the nature of their interaction with cell membranes. Coarse grain model parameters were tested for their ability to represent the behavior of ions interacting with the lipid bilayer. The area per lipid was equilibrated using constant surface tension simulations in different lipid mixtures. Previous CgProt simulations in implicit solvent required either constant volume or the application of moderate lateral tension to maintain the experimental area per lipid. Due to the highly attractive nature of cations for the membrane interface, the introduction of CaCl<sub>2</sub> into the aqueous system is found to enable low or zero tension simulations. Close agreement is obtained with atomistic simulations, suggesting that the model will find general use in membrane protein simulations.

CgProt parameters for the simulation of ion-membrane interactions

255th National Meeting (2018)

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