Ladislav Bartoš

We recently found an error in the free energy flip-flop profile of the DPTAP, where the wrong atom was pulled. Here we provide Figures 1 and 2 with corrected profiles as well as an updated Supporting Information file. The most significant change is for the M3-Q4p and M3-Qx systems, where the change of the barrier height (7 kJ mol–1) is beyond the estimated error of the profiles (3 kJ mol–1).

Transport of molecules across the semipermeable lipid membrane is a biologically vital process. Lipids themselves can undergo transbilayer movement through a process known as flip-flop, which is critical for maintaining membrane asymmetry and homeostasis. It is an energetically demanding process, as it involves the passage of hydrophilic lipid headgroup through the membrane’s hydrophobic core.

Abstract Lipid order parameters are an important metric for quantifying the molecular structure of biological membranes. They can be derived from both molecular simulations and experimental measurements, enabling robust comparisons between the two.