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| Molecular Dynamics simulation of Cholesterol Maze Pattern at High Cholesterol Concentration Using Coarse-Grained Force Field |
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| Content: |
Cholesterol and phosphatidylcholine (PC) are major components in many cell membranes. According to the Umbrella Model [1], the lateral packing of cholesterol and PC molecules in a lipid membrane with the lowest energy at the cholesterol mole fraction of 0.67 is that cholesterol and lipid acyl chains form alternating straight lines as shown in Figure 1a. However, this packing pattern has a small entropy, thus a large overall free-energy. So the equilibrium formation (i.e., the one with the lowest free-energy) is the so-called “maze pattern”, as shown in Figure 1b. The maze pattern was first predicted in a lattice model using Monte Carlo simulation with a simple force-field based on the Umbrella Model [1]. The pattern has not yet been confirmed experimentally due to technical challenges. In this study, using more advanced coarse-grained Molecular Dynamics simulation with no assumption of any conceptual model, we show that cholesterol and PC molecules in deed form the predicted maze pattern. We systematically characterized the maze pattern in nano-meter scale and directly tested some essential predictions by the Umbrella model. Some cell membranes, such as lens membrane in human eye, have extremely high cholesterol content (50% - 65%). This study will help us to understand the unique properties of such biomembranes.
References:
[1] Huang, J., and G. W. Feigenson. 1999. A microscopic interaction model of maximum solubility of cholesterol in lipid bilayers. Biophys. J. 76, 2142-57. |
| Id: |
10 |
| Place: |
Science Building Texas Tech University, Physics & Astronomy Department, Box 41051, Lubbock, TX 79409-1051
Room: 103/106 - board #: G2-5 |
| Starting date: |
| 06-Oct-2017 |
14:00 (America/Chicago) |
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| Duration: |
02h00' |
| Primary Authors: |
Mr. MAO, Yu (Juyang Huang) |
| Co-Authors: |
Mrs. CHEN, Xin (Juyang Huang) |
| Presenters: |
Mr. MAO, Yu |
| Material: |
 Poster |
| Included in session: |
Group 2 |
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