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计算机模拟生物膜胆固醇及膜与多肽的相互作用

摘要第4-6页
英文摘要第6-8页
Chapter 1 Introduction第12-30页
    1.1 Cell membrane components and structure第12-16页
        1.1.1 Lipids第12-15页
        1.1.2 Membrane protein第15-16页
    1.2 Cell membrane properties and function第16-20页
        1.2.1 Membrane's mechanical and thermodynamics properties第16-18页
        1.2.2 Transport and signaling function of the membrane第18-20页
    1.3 Cholesterol in membrane第20-22页
        1.3.1 The structure and metabolism of cholesterol in mammal cell第20-21页
        1.3.2 The distribution and role of cholesterol in membrane第21-22页
    1.4 Intracellular transport and membrane remodeling protein第22-25页
        1.4.1 Main ways of the intracellular vesicular transport第22-23页
        1.4.2 Mechanisms of membrane remodeling第23-25页
    1.5 Interactions of membrane with the foreigner molecules-peptide or par-ticles第25-30页
        1.5.1 Antimicrobial peptide and cell penetrating peptide第25-27页
        1.5.2 Formation of membrane pore formation第27-28页
        1.5.3 Biological nanotechnology and drug delivery第28-30页
Chapter 2 Methods第30-42页
    2.1 Fundamental principle of computer simulation第30-34页
        2.1.1 Calculating averages from a molecular dynamics simulation第30-32页
        2.1.2 Classical mechanics第32-34页
    2.2 Force field第34-39页
        2.2.1 Genetal principle of force field第34-35页
        2.2.2 All atom simulation第35-37页
        2.2.3 Coarse grained simulation第37-39页
    2.3 Calculation of free energy in MD simulation第39-42页
Chapter 3 Influence of different membrane environments on the behavior of cholesterol第42-62页
    3.1 Introduction第42-43页
    3.2 Methods and Models第43-47页
    3.3 Results and Discussion第47-57页
        3.3.1 Cholesterol condensing effect第47-48页
        3.3.2 Thermodynamics analysis of cholesterol in different membranes第48-53页
        3.3.3 Redistribution of cholesterol in curved membrane and discus-sion on its implication第53-57页
    3.4 Conclusion第57-58页
    3.5 Appendix第58-62页
Chapter 4 Translocation of poly-arginine and conjugated particles across the asymmetric membrane第62-75页
    4.1 Introduction第62-63页
    4.2 Methods and Models第63-67页
    4.3 Results and Discussion第67-73页
        4.3.1 Translocation of peptides across asymmetric membranes第67-69页
        4.3.2 Translocation of peptide and its conjugated particle across asym-metric membranes第69-73页
    4.4 Conclusion第73-75页
Chapter 5 Computer simulations of the N-terminal helices of Epsin, Sarlp and Arfl interacting with the membrane第75-90页
    5.1 Introduction第75-79页
    5.2 Methods第79-81页
    5.3 Results and Disussion第81-89页
        5.3.1 Insertion of amphiphilic helix into membrane第81-85页
        5.3.2 Effect of helix insertion on lipid packing of membrane第85-86页
        5.3.3 Membrane remodeling upon insertion of multiple helices第86-89页
    5.4 Conclusion第89-90页
Chapter 6 Conclusion and Outlook第90-94页
Bibliography第94-114页
Publications第114-116页
Acknowledgement第116-118页

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