We propose a computational Molecular Dynamic (MD) study to evaluate the interaction of C₆₀ fullerene in contact with lipid membranes, as a function of the bilayers cholesterol content. Pure 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and DOPC/cholesterol^XX (XX = 10%, 20% and 30%) membranes where investigated. An analysis involving umbrella pulling techniques to force the extraction of DOPC lipid and/or cholesterol molecules in comparison with an insertion of a fullerene C₆₀ molecule into the lipid/cholesterol membranes was performed in order to verify the force/energy required for the C₆₀@DOPC/cholesterol partitioning. In addition, electron spin resonance experiments using a lipid and an amphiphilic spin labels were performed to investigate the DOPC-cholesterol interactions and to mimic the C₆₀ fullerene-membrane interactions. The spectroscopic results corroborated the MD ones and indicated that the presence of cholesterol in the lipid bilayers increased the membrane rigidity as well as the force required to C₆₀ insertion/extraction.

我们提议计算分子动力学（MD）研究来评估C ₆₀富勒烯与脂质膜接触的相互作用，作为双层胆固醇含量的函数。研究纯的1,2-二油酰基-sn-甘油-3-磷酸胆碱（DOPC）和DOPC /胆固醇^XX（XX = 10％，20％和30％）膜。与将富勒烯C ₆₀分子插入脂质/胆固醇膜中相比，进行了涉及伞式拉技术​​以强制提取DOPC脂质和/或胆固醇分子的分析，以验证C ₆₀所需的力/能量@ DOPC /胆固醇分区。此外，进行了使用脂质和两亲性自旋标记的电子自旋共振实验，以研究DOPC-胆固醇相互作用并模拟C ₆₀富勒烯-膜相互作用。光谱结果证实了MD值，表明脂质双层中胆固醇的存在增加了膜的硬度以及C ₆₀插入/提取所需的力。