 | Study programme 2023-2024 | Français | |
| Molecular Modelling in Chemistry | |||
Learning Activity |
| Code | Lecturer(s) | Associate Lecturer(s) | Subsitute Lecturer(s) et other(s) | Establishment |
|---|---|---|---|---|
| S-CHIM-075 |
|
|
| Language of instruction | Language of assessment | HT(*) | HTPE(*) | HTPS(*) | HR(*) | HD(*) | Term |
|---|---|---|---|---|---|---|---|
| Français | Français | 15 | 0 | 15 | 0 | 0 | Q1 |
Content of Learning Activity
Force fields: mathematical expression of the potential energy surface of a system.
Molecular mechanics and dynamics: calculation techniques allowing to explore the potential energy surface to generate molecular conformations and organizations that are representative of the reality.
Limits and validation of these molecular simulation techniques.
Application to single molecules, multicomponent systems (supramolecular assemblies, phase separation, complexes), molecules in different environment (gas, solutions, solids, films and surfaces), biological systems (DNA, proteins), with en emphasis on drug design.
Analysis of properties derived from the molecular organization and its temporal evolution (structural and thermodynamical properties).
Required Learning Resources/Tools
Not applicable
Recommended Learning Resources/Tools
Slides on Moodle
Other Recommended Reading
Not applicable
Mode of delivery
- Face-to-face
Type of Teaching Activity/Activities
- Cours magistraux
- Préparations, travaux, recherches d'information
Evaluations
The assessment methods of the Learning Activity (AA) are specified in the course description of the corresponding Educational Component (UE)
Location of learning activity
- Université de Mons - Mons
Location of assessment
- Université de Mons - Mons