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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Structure and Dynamics of DOPC and DSPC Mixture Membranes: Atomistic Molecular Dynamics Simulation Studies

2014년 8월 28일 16시 37분 17초
PHYS.P-458 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 15일 (수요일) 16:00~19:00
저자 및
김성한, 장락우*
광운대학교 화학과, Korea
The non-thermal plasma technology is the emerging field of biomedical application such as cancer therapy. It has been shown recently by experiments that the treatment of DBD plasma on membrane disturbs the fine structure, alteration integrity, fluidity, and permeability of cell membranes. 1, 2 Especially, it is reported that 1,2-dioleoyl-sn- glycero-3-phosphocholine (DOPC) lipids are converted into 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) lipids by the DBD plasma treatment. Hence, we investigated various physical properties such as order parameter, area per lipid, and lateral diffusion coefficients using the atomistic MD simulations of model DOPC:DSPC mixture membrane systems. We used 6 membrane models with different % of DSPCs: 0%, 20%, 40%, 60%, 80%, and 100% of DSPC lipid bilayer membranes. The potential of mean force (PMF) was also calculated between DOPC lipids or between DSPC lipids using umbrella sampling techniques to understand the clustering mechanism of lipid mixtures. 3 References [1] Panngom, M.; Baik, K. Y.; Nam, M. K.; Han, J. H.; Rhim, H.; Choi, E. H. Preferential killing of human lung cancer cell lines with mitochondrial dysfunction by nonthermal dielectric barrier discharge plasma. Cell Death and Disease 2013, 4, e642. [2] Greenberg, M. E.; Gugiu, B. G.; Gu, X.; Qin, J.; Salomon, R. G.; Hazen, S. L. The lipid Whisker model of the structure of oxidized cell membranes. J. Biol. Chem. 2008, 283, 2385-2396. [3] Torrie, G. M.; Valleau, J. P. Nonphysical sampling distributions in monte carlo free-energy estimation: umbrella sampling. J. Comput. Phys. 1977, 23, 187-199.