Symmetric DPPC lipid bilayer elastic parameters relative to varying temperature and salinity determination via coarse grained molecular dynamics.

The elastic properties of lipid bilayers play a critical role in the functionality of various biological membranes and neuromorphic systems. However, experimentally determining these properties remains a complex and costly endeavor due to the inherent heterogeneity, asymmetry, and sensitivity of bilayer systems to environmental conditions. In this context, molecular dynamics (MD) simulations offer a powerful and cost-effective alternative, enabling detailed insight into bilayer behavior at the atomic and nanometer scale. This research aims to develop a robust computational methodology for determining the elastic parameters of lipid bilayers with varying lipid compositions, temperatures, salinity levels, and external electric field conditions. A key focus of the current study is the accurate reproduction of the area per lipid (APL)—a parameter closely linked to bilayer elasticity—in symmetric dipalmitoylphosphatidylcholine (DPPC) bilayers. Simulations are conducted under a range of thermodynamic and environmental conditions to validate results against available experimental data and prior MD studies. The overarching goal is to establish a reliable framework for predicting the elastic responses of more complex and biologically relevant bilayer systems, ultimately contributing to our understanding of membrane mechanics under both physiological and non-physiological conditions.