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Fundamental Computer Chemistry
2015-12-08
 

Course Name

Fundamental Computer Chemistry

Course No

1040010910

Hours

36

Credits

2

Semester

6

Course Type

  Elective

Instructor

Qiao Yuanyuan

Course Description:

Computers are indispensable for chemical research for the achievements in research are almost synchronized by the improvements in computer science and technology. Hardly can discoveries and inventions be done without the assistance of computers.

The aim of this concise course is to build up a knowledgebase of computer chemistry by chemometrics, chemoinformatics and computational chemistry, with their applications in structural elucidation, synthetic path planning and drug discovery, etc.

For chemometrics, algorithms on digital signal processing are explained and utilized in structural analysis and databases. For chemoinformatics, topological structures are discussed in order to manipulate various applications in drug discovery and quantitative structure-activity relationship studies. As for computational chemistry, quantum and modeling theories are reviewed briefly, with examples in conformation and transition state selection. In addition, Internet based literature collection is also illustrated.

Prerequisites:

Organic Chemistry, Structural Chemistry, Analytical Chemistry