TCB Publications - Abstract
James C. Phillips, Willy Wriggers, Zhigang Li, Ana Jonas, and Klaus Schulten. Predicting the structure of apolipoprotein A-I in reconstituted high density lipoprotein disks. Biophysical Journal, 73:2337-2346, 1997. (PMC: 1181137)
-helices of apolipoprotein A-I bind to the edge of a lipid bilayer core, shielding the hydrophic lipid tails from the aqueous environment. We have employed experimental data, sequence analysis, and molecular modeling to construct an atomic model of such a reconstituted high density lipoproteins disk consisting of two apolipoprotein A-I proteins and 160 palmitoyloleoyl-phosphatidylcholine lipids. The initial globular domain (1-47) of apolipoprotein A-I was excluded from the model, which was hydrated with an 8 
shell of water molecules. Molecular dynamics and simulated annealing were used to test the stability of the model. Both head-to-tail and head-to-head forms of reconstituted high density lipoproteins were simulated. In our simulations the protein contained and adhered to the lipid bilayer while providing good coverage of the lipid tails.
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