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課程名稱 |
計算藥物學
Pharmacoinformatics |
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開課學期 |
101-2 |
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授課對象 |
學程 分子醫藥學程 |
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授課教師 |
林榮信 |
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課號 |
PHARM5020 |
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課程識別碼 |
423 U1480 |
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班次 |
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學分 |
3 |
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全/半年 |
半年 |
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必/選修 |
選修 |
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上課時間 |
星期二6,7,8(13:20~16:20) |
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上課地點 |
基1234 |
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備註 |
總人數上限：45人 |
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Ceiba 課程網頁 |
http://ceiba.ntu.edu.tw/1012pharminfo |
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課程簡介影片 |
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核心能力關聯 |
核心能力與課程規劃關聯圖 |
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課程大綱
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為確保您我的權利,請尊重智慧財產權及不得非法影印
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課程概述 |
This course will provide the background knowledge needed for computational drug design and related researches. The course starts with elementary quantum chemistry, and finally reach the macroscopic biophysical/biochemical world in a hierarchical fashion. |
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課程目標 |
The students will be able to have a solid knowledge about the working principles behind computational drug design. Besides, the students will also be able to practice some computations related to drug design. |
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課程要求 |
It is better to have taken Physical Chemistry or General Physics, but not absolutely required.
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預期每週課後學習時數 |
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Office Hours |
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指定閱讀 |
Leach, Andrew R. (2001). Molecular Modeling, Second Edition Addison Wesley Longman. |
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參考書目 |
Cramer, Christopher J. (2004). Essentials of Computational Chemistry. Theories and Models. Wiley. |
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評量方式
(僅供參考) |
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週次 |
日期 |
單元主題 |
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第1週 |
2/19 |
Course Overview |
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第2週 |
2/26 |
Elementary Quantum Chemistry |
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第3週 |
3/05 |
Density Functional Theory |
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第4週 |
3/12 |
Semi-Empirical Methods |
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第5週 |
3/19 |
Force Field Molecular Mechanics |
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第6週 |
3/26 |
Systems of Molecular Simulations |
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第7週 |
4/02 |
Energy Minimization |
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第8週 |
4/09 |
Molecular Dynamics |
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第9週 |
4/16 |
Mid-term Exam |
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第10週 |
4/23 |
Monte Carlo Methods |
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第11週 |
4/30 |
Conformational Analysis |
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第12週 |
5/07 |
Free Energy Evaluation and Computational Alchemy |
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第13週 |
5/14 |
Potential of Mean Force Calculations |
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第14週 |
5/21 |
Chemical Databases, Docking and Virtual Screening |
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第15週 |
5/28 |
Pharmacophore and 3D-QSAR Analysis |
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第16週 |
6/04 |
Cluster Analysis and Markov State Models |
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第17週 |
6/11 |
Reports on Term Projects |
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第18週 |
6/18 |
Final Exam |
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