Course - Molecular Modelling - TKJ4205
Molecular Modelling
About
About the course
Course content
Computional methods based on molecular quantum mechanics, statistical mechanics and informatics are introduced with the focus on molecular systems. The methodologies inlude Hartree-Fock and density-functional theory, force fields, molecular dynamics and Monte Carlo simulations, energy minimizations and conformational analysis, solvation models and free energy calculations, periodic systems, and chemoinformatics. An individual project will be assigned according to the interests of the student.
Learning outcome
The course is supposed to give an introduction to computional methods in molecular quantum mechanics, molecular mechanics and statistical mechanics applied on molecular systems.
Learning methods and activities
Lectures, exercises and project work. Written and oral presentation of the project. Oral presentation of the exercises. Mandatory midterm report. English teaching by request.
Compulsory assignments
- Midterm report
Recommended previous knowledge
Basic knowledge in quantum mechanics, statistical mechanics and informatics.
Course materials
A. R. Leach: Molecular modelling: Principles and applications, 2nd ed, Prentice Hall, Harlow, 2001.
Credit reductions
| Course code | Reduction | From |
|---|---|---|
| KJ8902 | 7.5 sp | |
| SIK3088 | 7.5 sp |
Subject areas
- Physical Chemistry
- Chemistry
- Chemical Engineering
- Materials Science and Solid State Physics
- Materialer og bearbeiding - materialmodellering
- Molecular Biophysics
- Molecular Medicine
- Technological subjects
- Thermodynamics