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Lecturer(s)
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Kabeláč Martin, doc. Mgr. Ph.D.
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Futera Zdeněk, doc. RNDr. Ph.D.
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Fessl Tomáš, Mgr. Ph.D.
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Course content
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1.UNIX operating system, basic commands, work with text editors. 2. Applications of quantum chemical programs (GAUSSIAN, TURBOMOLE), programs 3.Computer graphics: building of the molecule, vizualization of the results obtained by computational experiments. 4. MD , docking an QSAR and other simulations of biopolymers
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Learning activities and teaching methods
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Laboratory, Experiment
- Preparation for classes
- 30 hours per semester
- Semestral paper
- 30 hours per semester
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Learning outcomes
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Students receive basic experience with with commonly used quantum-chemical and molecular mechanics programs.
Handling with quantum a molecular modelling programs (Gaussian, Hyperchem, Molden)
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Prerequisites
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basic knowledge of Integral and Differential calculus, General chemistry and Physics
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Assessment methods and criteria
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Development of laboratory protocols
protocols from computer exercises
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Recommended literature
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FORESMAN JAMES B., FRISCH E., Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian, Pearson Education EMA, January 2001.
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