| 摘要 | 第1-7页 |
| Abstract | 第7-14页 |
| Abbreviations | 第14-15页 |
| ChapterⅠ Introduction | 第15-19页 |
| ·The main features and challenges of computational biochemistry | 第15-17页 |
| ·The cardinal role of metalloproteins and our tasks | 第17-19页 |
| ChapterⅡ Theory and methods | 第19-30页 |
| ·Density functional theory and time-dependent density functional theory | 第19-23页 |
| ·considering about time,Runge-Gross theorem and linear response theory | 第21-22页 |
| ·the meaning of Kohn-Sham orbitals | 第22-23页 |
| ·the performance of functionals and basis | 第23页 |
| ·performance to UV-vis spectra of transition-metal complexes | 第23页 |
| ·Thermodynamic Integral | 第23-28页 |
| ·Protein-specific polarized charges for metal | 第28-30页 |
| ChapterⅢ The development and application of force field for metallopro-tein | 第30-47页 |
| ·Introduction | 第30-33页 |
| ·Theory and computation | 第33-34页 |
| ·Results and discussion | 第34-45页 |
| ·Validation of simulated structure of DFsc | 第34-35页 |
| ·Coordination of zinc ions | 第35-38页 |
| ·Dynamics of water and coordination bonds of ZBG | 第38-41页 |
| ·Dynamic fluctuation of Zn-Zn distance | 第41-45页 |
| ·Conclusion | 第45-47页 |
| Chapter Ⅳ The application of PPC for metalloprotein:study of DF1 | 第47-53页 |
| ·Introduction | 第47-48页 |
| ·method | 第48-50页 |
| ·Results and discussion | 第50-52页 |
| ·Conclusion | 第52-53页 |
| Chapter Ⅴ Study of time-dependent DFT:UV-vis spectra of metallorgan-ies | 第53-66页 |
| ·Introduction | 第53-55页 |
| ·Methods | 第55页 |
| ·Results and discussion | 第55-64页 |
| ·Influence of functionals on structure of ferrocene | 第55-57页 |
| ·Influence of funcationals on electronic properties | 第57-60页 |
| ·Excited states of ferrocene | 第60-61页 |
| ·Applications to other systems | 第61-64页 |
| ·Conclusion | 第64-66页 |
| Chapter Ⅵ Study of statistical mechanics sampling:thermodynamic inte-gration method | 第66-83页 |
| ·Introduction | 第66-68页 |
| ·Method | 第68-69页 |
| ·Parameters of ligands | 第68页 |
| ·The TI protocol | 第68-69页 |
| ·The simulation details | 第69页 |
| ·Results and discussion | 第69-82页 |
| ·The validation of the TI protocol | 第69-70页 |
| ·The validation of simulation | 第70-71页 |
| ·Hydrogen bonds between ligand and the binding pocket | 第71-73页 |
| ·The free energies of the monomer and the tetramer | 第73-82页 |
| ·Conclusion | 第82-83页 |
| Chapter Ⅶ Summerization and outlooks | 第83-84页 |
| Bibliography | 第84-99页 |
| Publications | 第99-100页 |
| Acknowledgements | 第100-101页 |
