Area per lipid and area compressibility modulus (KA) data for: Tuning the Mechanical Properties of DOPC-Based Lipid Bilayers through Multiscale Simulations and Targeted Modification of the sn-1 and sn-2 Acyl Chains

Area per lipid (APL, Å2) and area compressibility modulus (KA, mN/m, with reported error) of 27 mixed lipid bilayers determined from all-atom molecular dynamics simulations, together with the percentage reduction in KA relative to a pure DOPC bilayer. Systems combine the phosphatidylcholines DOPC, POPC and SOPC with phosphatidic acid (DOPA, POPA, SOPA) at a PC:PA molar ratio of 80:20, or with phosphatidylglycerol (DOPG, POPG, SOPG) at PC:PG molar ratios of 65:35 and 95:5. We approached this with a multiscale strategy by first analyzing coarse-grained systems and running AA simulations on the selected CG systems. Data supporting the manuscript Tuning the Mechanical Properties of DOPC-Based Lipid Bilayers through Multiscale Simulations and Targeted Modification of the sn-1 and sn-2 Acyl Chains (S. Adepoju and F. R. Hung; under review). Provided as an Excel workbook (with a README sheet defining all columns) and an equivalent UTF-8 CSV.