| Course title | Physical Chemistry Focused on Computational Chemistry |
|---|---|
| Course code | KFC/PGFVC |
| Organizational form of instruction | no contact |
| Level of course | Doctoral |
| Year of study | not specified |
| Semester | Winter and summer |
| Number of ECTS credits | 5 |
| Language of instruction | Czech, English |
| Status of course | Compulsory-optional |
| Form of instruction | Face-to-face |
| Work placements | This is not an internship |
| Recommended optional programme components | None |
| Lecturer(s) |
|---|
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| Course content |
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Postulates of quantum mechanics and wave function analysis. Quantum chemistry methods (Hartree-Fock methods, methods including electron correlation, density functional methods) and their comparison. Hyper-surface of potential energy and calculation of properties of molecules. Covalent and non-covalent interactions (covalent ionic bond, dispersion and tray interactions, hydrogen and halogen bonds). Solvation calculations (PCM, COSMO methods). Calculations of excited states. Molecular mechanics. Molecular dynamics. Force fields and influence of parameters on simulation. The problem of ergodicity and sampling (metadynamics, etc.). Rational drug design. Molecular docking. QSAR. Pharmacophores. Fundamentals of chemoinformatics (molecule registration and search) Application and limitations of computational methods.
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| Learning activities and teaching methods |
| unspecified |
| Learning outcomes |
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The aim of the exam is to guarantee that the doctoral student has knowledge of physical chemistry important for computational chemistry.
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| Prerequisites |
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unspecified
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| Assessment methods and criteria |
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unspecified
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| Recommended literature |
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| Study plans that include the course |
| Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester | |
|---|---|---|---|---|
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |