| 摘要 | 第4-7页 |
| Abstract | 第7-10页 |
| Chapter 1.Introduction | 第13-28页 |
| 1.1 Review of Non-covalent Interactions in Large Molecules | 第13-18页 |
| 1.2 Systems Containing Non-covalent Interactions | 第18-21页 |
| 1.3 The Performance of Density Functionals in Describing the Non-ovalent Interactions | 第21-22页 |
| 1.4 My Work in This Thesis | 第22-24页 |
| References | 第24-28页 |
| Chapter 2.Electronic Structure Methods | 第28-43页 |
| 2.1 Hartree-Fock Method | 第28-30页 |
| 2.2 M(?)ller-Plesset Perturbation Theory | 第30-32页 |
| 2.3 Density Functional Theory | 第32-41页 |
| References | 第41-43页 |
| Chapter 3.Assessment of Density Functionals on Intramolecular Dispersion Interaction in Large Normal Alkanes | 第43-64页 |
| 3.1 Introduction | 第43-46页 |
| 3.2 Computational Details | 第46-47页 |
| 3.3 Results and Discussion | 第47-58页 |
| 3.3.1 Comparison of Various Functionals with ab initio Methods | 第47-52页 |
| 3.3.2 Performance of Various Functionals with Dispersion Corrections | 第52-54页 |
| 3.3.3 The Influence of Intramolecular Dispersion Interaction on the Optimized Structures | 第54-58页 |
| 3.4 Conclusions | 第58-60页 |
| References | 第60-64页 |
| Chapter 4.Conformational Preferences of a Series of 16-residue Polypeptides Based on Glycineand Alanine Residues | 第64-84页 |
| 4.1 Introducation | 第64-66页 |
| 4.2 Computational Details | 第66-68页 |
| 4.3 Results and Discussions | 第68-77页 |
| 4.3.1 Relative Stabilities of Typical Conformations for Each Polypeptide | 第68-71页 |
| 4.3.2 Factors Governing the Conformational Preferences | 第71-76页 |
| 4.3.3 Assessment of the Performance of DFTB and Charmm22 Force Field Methods | 第76-77页 |
| 4.4 Conclusions | 第77-79页 |
| References | 第79-84页 |
| Chapter 5.Structural Preferences of Two Unnatural Hybrid Octapeptides with and without the Crystal Environment | 第84-112页 |
| 5.1 Introduction | 第84-88页 |
| 5.2 Computational Details | 第88-91页 |
| 5.3 Results and Discussion | 第91-105页 |
| 5.3.1 System 1 | 第91-99页 |
| 5.3.2 System 2 | 第99-105页 |
| 5.4 Conclusions | 第105-106页 |
| References | 第106-112页 |
| 攻读博士学位期间概况 | 第112-113页 |
| 致谢 | 第113-114页 |
