分子模擬

臺北科技大學 115-1 學期課程，課號 363821。

課程大綱

The progress of electronic industry accelerates the computer development so that computer simulation becomes one of the important tool in many fields. In this course, we will discuss how to apply the computer to assist the molecular structure design. In order to gain insight into the basic idea of structural design, the fundamental background in molecular mechanics, molecular dynamics, and quantum chemistry will be introduced. Some practical softwares will also be included in the course. Each student has to prepare his personal notebook for practice each lecture.

課程進度

Outline: 1. Introduction 2. Introduction to Molecular Mechanics 3. Introduction to Quantum Chemistry Calculation 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics Week 1. Introduction to computational chemistry Week 2-4.Review fundamental theories: classical mechanics and quantum mechanics Week 5. Force Field Methods (I) Week 6. Force Field Methods (I) Week 7. Electronic Structure Methods (I) Week 8. Electronic Structure Methods (II) Week 9. Electronic Structure Methods (III) Week 10. Electronic Structure Methods (IV) Week 11. Density Functional Methods (I) Week 12. Density Functional Methods (II) Week 13. Density Functional Methods (III) Week 14. Wave Function Analysis (I) Week 15. Wave Function Analysis (II) Week 16. Illustrating the Concepts (I) Week 17. Illustration the Concepts (II) Week 18. Simulation Techniques

評量方式

(1) Midterm: 30% (2) Final Exam.: 40% (3) Homework: 30%

教材

【遵守智慧財產權觀念，請使用正版教科書，不得使用非法影印教科書】 使用外文原文書：是 References: 1. Frank Jensen, Introduction to Computational Chemistry, 2nd, 2007, John Wiley and Sons. 2. Tim Clark, A Handbook of Computational Chemistry, 1985, John Wiley and Sons. 3. Ira N. Levine, Quantum Chemistry, 5th, Prentice Hall. 4. Jonathan M. Goodman, Chemical Applications of Molecular Modelling, 1998, RSC. 5. Andrew R. Leach, molecular Modelling: Principles and Applications, 1996, Longman.