Course - Molecular Modelling - TKJ4205
Molecular Modelling
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About the course
Course content
Computational methods based on molecular quantum mechanics, statistical mechanics and informatics are introduced with the focus on molecular systems. The methodologies include Hartree-Fock and density-functional theory, force fields, molecular dynamics and Monte Carlo simulations, energy minimisations and conformational analysis, solvation models and free energy calculations, periodic systems, and chemoinformatics.
Learning outcome
After the course, the student is expected to be able to:
- Explain on a general level the various computational methods presented in the course
- Suggest a suitable computational method for a given problem
Skills:
- Carry out simple model calculations
Learning methods and activities
Lectures and mandatory exercises.
Expected work load in the course is 200-225 hours.
Compulsory assignments
- Exercises
Further on evaluation
If there is a re-sit examination only the written exam is repeated. If there is a re-sit examination, the examination may be changed from written to oral.
Recommended previous knowledge
Basic knowledge in physical chemistry (chemical bonding and spectroscopy as well as thermodynamics) corresponding to 15 ECTS.
Course materials
Notes handed out at the start of the semester.
Credit reductions
| Course code | Reduction | From |
|---|---|---|
| SIK3088 | 7.5 sp | |
| KJ8902 | 7.5 sp | Autumn 2009 |
Subject areas
- Molecular Medicine
- Molecular Biophysics
- Thermodynamics
- Materials Science and Solid State Physics
- Physical Chemistry
- Chemical Engineering
- Chemistry
- Technological subjects