TKJ4205 - Molecular Modelling

About

Examination arrangement

Examination arrangement: Written examination
Grade: Letters

Evaluation form Weighting Duration Examination aids Grade deviation
Written examination 100/100 4 hours D

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
- Carry out simple model calculations
- Suggest a suitable computational method for a given problem

Learning methods and activities

Lectures and mandatory exercises.

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.

Specific conditions

Exam registration requires that class registration is approved in the same semester. Compulsory activities from previous semester may be approved by the department.

Course materials

A. R. Leach: Molecular modelling: Principles and applications, 2nd ed, Prentice Hall, Harlow, 2001.

Credit reductions

Course code Reduction From To
KJ8902 7.5 2009-09-01
SIK3088 7.5

Timetable

Detailed timetable

Examination

Examination arrangement: Written examination

Term Statuskode Evaluation form Weighting Examination aids Date Time Room *
Autumn ORD Written examination 100/100 D 2017-12-04 09:00
  • * The location (room) for a written examination is published 3 days before examination date.
If more than one room is listed, you will find your room at Studentweb.