Computational Chemistry for Biological Macromolecules

10 credits

Syllabus, Master's level, 1KB431

Education cycle
Second cycle
Main field(s) of study and in-depth level
Chemistry A1F
Grading system
Pass with distinction, Pass with credit, Pass, Fail
Finalised by
The Faculty Board of Science and Technology, 30 October 2022
Responsible department
Department of Chemistry - BMC

Entry requirements

120 credits including 60 credits in chemistry of which either (1) 10 credits in biochemistry and Biophysical chemistry or (2) 5 credits biochemistry and Chemical Bonding and Computational Chemistry or (3) within the Master's Programme in Chemical Engineering, Biochemistry I, Physical Chemistry and Quantum Mechanics and Chemical Bonding I as well as 5 credits at Master's level. Proficiency in English equivalent to the Swedish upper secondary course English 6.

Learning outcomes

On completion of the course, the student should be able to:

  • describe the key principles underpinning the most common techniques currently used for simulation of macromolecules
  • perform basic simulations of macromolecules, such as classical molecular dynamics and Monte Carlo simulations, and analyse the output to describe biomolecular function
  • apply enhanced sampling approaches
  • apply multiscale models to describe biochemical reactivity in enzymes
  • critically assess and select the appropriate computational tool to tackle a given biochemical problem.


Computational methods to study biomolecular systems. Basic quantum chemistry, statistical thermodynamics, molecular dynamics and Monte Carlo simulations for macromolecular systems, advanced sampling approaches. Statistical analysis, computational enzymology, computational drug design.


Lectures, seminars and computer exercises.


Written examination (5 credits), exercises and seminars (5 credits).

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.