| 摘要 | 第4-6页 |
| 英文摘要 | 第6-8页 |
| Chapter 1 Current studies on PAMAM dendrimers | 第16-30页 |
| 1.1 Introduction | 第16-17页 |
| 1.2 Insights into the conformation and dynamics of PAMAM dendrimers | 第17-18页 |
| 1.3 Interactions of PAMAM dendrimers with surfactants | 第18页 |
| 1.4 Interactions of PAMAM dendrimers with biomembranes | 第18-25页 |
| 1.4.1 Experimental observations | 第19-22页 |
| 1.4.2 Computer simulations | 第22-25页 |
| 1.5 Possible mechanisms for the formation of nanoscale holes in the mem-brane | 第25-30页 |
| Chapter 2 Coarse-grained MARTINI force field | 第30-40页 |
| 2.1 Introduction | 第30-31页 |
| 2.2 Mapping | 第31-32页 |
| 2.3 Patticle interactions | 第32-34页 |
| 2.3.1 Nonbonded interactions | 第32-33页 |
| 2.3.2 Bonded interactions | 第33-34页 |
| 2.4 Simulation parameters | 第34-35页 |
| 2.5 Modeling of the components used in this thesis | 第35-40页 |
| 2.5.1 DMPC and DMPG lipids | 第35页 |
| 2.5.2 PAMAM dendrimer | 第35-37页 |
| 2.5.3 Waters | 第37-40页 |
| Chapter 3 Computer simulations of the interactions of high-generation polyami-doamine dendrimers with electronegative membranes | 第40-58页 |
| 3.1 Background | 第40-41页 |
| 3.2 Model and methods | 第41-43页 |
| 3.3 Radius of gyration of G7, G8, and G9 dendrimers and area per lipid in the MARTINI force field | 第43-44页 |
| 3.4 Interaction between dendrimers and the 3:7 DMPG/DMPC bilayer | 第44-49页 |
| 3.4.1 The morphology change of dendrimers | 第44-46页 |
| 3.4.2 Formation of DMPG-rich microdomains | 第46-47页 |
| 3.4.3 van der Waals energy and electrostatic interactions | 第47-49页 |
| 3.5 Defect-mediated formation of dendrimer-encased vesicles | 第49-56页 |
| 3.5.1 Formation of dendrisomes | 第49-54页 |
| 3.5.2 Lipid removal mechanism for the formation of nanoscale holes | 第54-56页 |
| 3.6 Interactions between membranes with G5 and G6 dendrimers | 第56页 |
| 3.7 Concluding remarks | 第56-58页 |
| Chapter 4 A systematic study of interactions between PAMAM dendrimers and lipid membranes in gel and fluid phases using coarse-grained molecu-lar dynamics simulation | 第58-81页 |
| 4.1 Background | 第58-61页 |
| 4.2 Model and methods | 第61-62页 |
| 4.3 Radius of gyration of dendrimers from G3 to G7 and area per lipid in the MARTINI force field | 第62-64页 |
| 4.4 Interaction between a G7 PAMAM dendrimer and a 1:1 DMPG/DMPC gel-phase bilayer | 第64-71页 |
| 4.4.1 Membrane fluidization | 第64-69页 |
| 4.4.2 Phase transition factors | 第69-71页 |
| 4.5 The effect of dendrimer generation/size and lipid phase on the dendrimer-membrane interactions | 第71-79页 |
| 4.5.1 Dendrimer-membrane complexes | 第71-75页 |
| 4.5.2 Membrane fluidization | 第75-78页 |
| 4.5.3 Morphology change of dendrimers | 第78-79页 |
| 4.6 Concluding remarks | 第79-81页 |
| Chapter 5 Computer simulation of the effects of dendrimer hydrophobicity and concentration on the interaction between dendrimers and membranes | 第81-105页 |
| 5.1 Background | 第81-83页 |
| 5.2 Model and methods | 第83-85页 |
| 5.3 Results and discussion | 第85-103页 |
| 5.3.1 The interactions between standard G5 PAMAM dendrimers and membranes | 第86-97页 |
| 5.3.2 The interactions between hydrophobic G5 dendrimers and mem-branes | 第97-103页 |
| 5.4 Concluding remarks | 第103-105页 |
| Chapter 6 Conclusions and Outlook | 第105-110页 |
| Bibliography | 第110-123页 |
| Acknowledgement | 第123-125页 |
| 附件 | 第125页 |
