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Lecturer(s)
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Berka Karel, doc. RNDr. Ph.D.
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Kührová Petra, Mgr. Ph.D.
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Zgarbová Marie, Mgr. Ph.D.
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Course content
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1. Description of the molecular geometry, conversion-Babel. 2. Single point method. 3. Geometry optimisation. 4. Frequency analysis and thermodynamics. 5. Potential energy surface. 6. Reaction coordinate. 7. Biomacromolecules and empiric potentials. 8. Molecular dynamics.
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Learning activities and teaching methods
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Training in job and motor Skils
- Semestral Work
- 150 hours per semester
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Learning outcomes
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The students will acquire practical skills at molecular modelling, quantum-chemical,and molecular-dynamic calculations, in particular.
ability to apply fundamental procedures and methods for the molecular modelling, manage quantum-chemical and molecular-dynamic calculations
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Prerequisites
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unspecified
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Assessment methods and criteria
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Seminar Work
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Recommended literature
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Foresman J.B., Frisch A. Exploring Chemistry with Electronic Structure Methods.
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Leach A. R. (2001). Molecular modelling. Prentice Hall, London.
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Remko M. Molekulove modelovanie.
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Young D. Computational Chemistry, A Practical Guide for Applying Techniques to Real World Problems..
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