| Course title | Molecular Modelling |
|---|---|
| Course code | KFC/PGMM |
| Organizational form of instruction | Lecture |
| 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) |
|---|
|
| Course content |
|
1. description of the molecule in the coordinate system, Cartesian and internal coordinates, possibilities of conversion, common types of data sets and their formats, mapping of molecules, different types of mapping of molecules, surfaces of molecules etc. 2. molecular mechanics, force field and its individual contributions; problems of electrostatic and van der Waals contributions, possibilities and applications of MM 3. classical molecular dynamics, simulation protocols, practical application of the method, limitations 4. potential energy hypersurface, methods of energetic hyper-area passing, conformational searching 5. Computer simulations, calculation of thermodynamic functions, practical aspects of simulations, periodic boxes, long-range forces 6. Solvent 7. QM / MM methods
|
| Learning activities and teaching methods |
| unspecified |
| Learning outcomes |
|
This lecture is focused on modern molecular modelling.
|
| Prerequisites |
|
unspecified
|
| Assessment methods and criteria |
|
unspecified
|
| Recommended literature |
|
|
| 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: - |