Comparative analysis of bending moduli in one-component membranes via coarse-grained molecular dynamics simulations

Bilayer membranes are essential biological structures with complex and largely unexplored mechanical properties. Using coarse-grained molecular dynamics simulations, we evaluated the bending modulus across diverse lipid compositions, including phosphatidylcholine, phosphatidylethanolamine, and sphingomyelin. Three computational techniques were employed to calculate the bending modulus from thermal fluctuations of the simulated bilayers: the Fourier transform of the lipid height function (q^-4 fitting), the Bedeaux-Weeks density correlation function method, and real space fluctuations. The analysis revealed substantial variations in bending modulus values across methods, underscoring the inherent complexities and discrepancies in computational assessments. These findings advance our understanding of membrane dynamics and provide valuable insights into bilayer structural behavior. The results support the broader application of computational approaches to study biological systems and inspire the development of biomimetic materials with tailored mechanical properties.