Our collaborative work with Prof. Ben Corry's lab has been published in J. Chem. Theory Comput. (link). This study reveals that ~20% of membrane proteins exhibit lipid-scrambling behavior in Martini 3 MemProtMD simulations — a 15-fold rise relative to Martini 2.2. Martini 3 overestimates scrambling rates by an average of 66-fold versus Martini 2.2 and deviates from experimental data, even producing spurious scrambling for non-scrambling proteins and closed scramblase conformations. The findings point out critical limitations for investigating lipid-protein interactions, while minor parameter adjustments could eliminate such artificial scrambling and improve model performance. Congratulations to Zhouyu and YC!
