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Lecturer:
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Teaching Division:
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Theoretical Chemistry and Crystallography Division
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Course goals:
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Introduction to routine modeling of molecules, intermolecular interactions and chemical reactions. The students should become acquainted with basic concepts of classical mechanics, quantum theory and statistical thermodynamics used in molecular modeling.
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Course description:
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Introduction to spacial (3-D) representation of molecular systems. Models of proton transfer, torsion of methyl groups, inversion of ammonia molecule. Models of heat of reaction. Simple models of chemical and enzymatic kinetics. Force fields in Molecular Dynamics and Monte Carlo simulation of chemical ensambles. Prediction of biological and pharmacological activity (QSAR, QSSR, hybrid methods). Parametric models of reaction yield (reaction response surface, design of experiments).
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Required background:
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Basic course of mathematics, physics, chemistry and computer programming at the standard level offered for students of chemical faculties of academic units.
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Form of assessment:
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Evaluation based on 2 to 5 scores
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Remarks:
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Books, journal articles and internet sources recommended individually for each subject presented.
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