Novel Equilibration Method for Ternary Vesicle Simulations Using Hybrid Monte Carlo-Molecular Dynamics
발표자
정우석 (서강대학교)
연구책임자
성봉준 (서강대학교)
공동저자
정우석 (서강대학교), 성봉준 (서강대학교)
초록
내용
Vesicles have been studied using MD simulations, where leaflet lipid composition affects vesicle properties. Typical equilibration methods introduce artificial pores to promote interleaflet lipid exchange, but this approach can induce biases in systems containing both saturated and polyunsaturated lipids. Here, we performed MD simulations of DPPC/DIPC/cholesterol vesicles up to 100 μs. We found DPPC accumulation in the inner leaflet, indicating pore induced artifacts. To address, we propose a hybrid MC–MD method, and we successfully determined the equilibrium leaflet composition without introducing artificial pores. Further analyses revealed that decreased number of water inside the vesicle leads to increased fraction of DPPC and cholesterol in the inner leaflet. We also found that the rate of water removal affects the leaflet lipid composition. Overall, our new method successfully provides a equilibration for vesicles, and future work will focus on further refinement of this approach.