role of lipids in spheroidal high density lipoproteins角色球状高密度脂蛋白的脂质.pdfVIP

Role of Lipids in Spheroidal High Density Lipoproteins 1 1,2 ¨ 3 1 ¨ 4 Timo Vuorela , Andrea Catte , Perttu S. Niemela , Anette Hall , Marja T. Hyvonen , Siewert-Jan 5 6 1,7,8 Marrink , Mikko Karttunen , Ilpo Vattulainen * 1 Department of Physics, Tampere University of Technology, Tampere, Finland, 2 Department of Medicine and Center for Computational and Structural Biology, University of Alabama, Birmingham, Alabama, United States of America, 3 VTT Technical Research Centre of Finland, Espoo, Finland, 4 Department of Physics, University of Oulu, Oulu, Finland, 5 Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands, 6 Department of Applied Mathematics, The University of Western Ontario, London, Ontario, Canada, 7 Department of Applied Physics, Aalto University School of Science and Technology, Espoo, Finland, 8 MEMPHYS–Center of Biomembrane Physics, Physics Department, University of Southern Denmark, Odense M, Denmark Abstract We study the structure and dynamics of spherical high density lipoprotein (HDL) particles through coarse-grained multi- microsecond molecular dynamics simulations. We simulate both a lipid droplet without the apolipoprotein A-I (apoA-I) and the full HDL particle including two apoA-I molecules surrounding the lipid compartment. The present models are the first ones among computational studies where the size and lipid composition of HDL are realistic, corresponding to human serum HDL. We focus on the role of lipids in HDL structure and dynamics. Particular attention is paid to the