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Computational Chemistry, 7.5 Credits

Swedish name: Beräkningskemi

This syllabus is valid: 2018-02-05 and until further notice

Course code: 5KE176

Credit points: 7.5

Education level: Second cycle

Main Field of Study and progress level: Chemistry: Second cycle, in-depth level of the course cannot be classified

Grading scale: VG Pass with distinction, G Pass, U Fail

Responsible department: Department of Chemistry

Established by: Faculty Board of Science and Technology, 2017-11-09

Revised by: Faculty Board of Science and Technology, 2018-02-15


The course comprises computer based calculation within the field of chemistry, and integrates theoretical and practical calculation situations encountered within environmental-, protein- and medicinal chemistry. The students are expected to acquire knowledge of quantum chemistry, molecular mechanics, bioinformatics and the characterization of molecules, and apply methods for the calculations of geometrical and electronic structure of molecules. The course contains both theory and practice regarding crucial concepts within quantum- and molecular mechanics. Central concepts within quantum chemistry will be presented and discussed with a focus on organic molecules. The focus within molecular mechanics will be on its application to proteins and organic molecules. The bioinformatics part concerns the structure and handling of databases containing biological information, protein sequence comparisons, and protein 3D structure comparisons. The theoretical ground work, practical implementations and quality of results will be analyzed and discussed. The calculation-based characterization of molecules links all parts of the course, i.e., quantum, and molecular mechanics and bioinformatics.

Expected learning outcomes

After finished course, the students are expected to be able to
  • explain the most important principles behind quantum chemical and molecular mechanical methods for the calculation of molecule geometries and energies
  • plan, execute and compare computer-based calculations to determine geometries and energies in molecules
  • account for the theory behind protein sequence- and 3D structure comparisons
  • plan and execute protein sequence searches and protein 3D structure comparisons and evaluate the quality of searches and comparisons
  • Describe theoretical methods and plan and execute calculations of chemical properties (e.g. size, hydrophobicity dipole moment) for molecules and relate these to biological/environmental effects using calculation models.
  • analyze, critically review and discuss results from computer-based computational chemistry
  • present and discuss, orally and in writing, scientific work from a scientific and societal perspective aimed at different groups


Required Knowledge

90 ECTS credits, of which at least 45 ECTS credits are in the main area of chemistry including the course in  Chemometrics 7,5 ECTS credits (5KE053), or the equivalent and English B/6.

Form of instruction

The teaching consists of lectures, exercises, workshops and seminars.

Examination modes

The course is examined through the following tests:
  • The course's theoretical concepts are examined by an individual written exam (U-VG)
  • Practical projects are examined individually via a comprehensive written report (U-VG)
  • Practical workshops are examined through individual written report (U-G)
  • Presentation of results from computer based computation chemistry is examined via individual oral presentation (U-VG)
  • Presentation of scientific work from a social perspective directed at different groups are examined through an individual simple written report (U-G). 
Four examinations are assessed with VG, G, or U. The course's other two tests are assessed with some of the results G or U. The grade of the course will only be decided when all the tests have been completed. The course is graded with one of the grades VG, G or U. For The grade G requires that all tests has been assessed with at least the result G. In addition, the grade VG requires that the written exam, the extensive written reports, and the presentation of results from it computer based computation is assessed with the result VG. If either of the tests is judged with the result U, the grade is set to U on the course, provided that the student has performed on all tests.
For students who have not been approved at the first exam, a renewed examination is provided in accordance with Umeå University's Rules for Grades and examination at undergraduate and advanced level (FS 1.1.2-553-14). The first re-examination is offered no later than two months after the first examination. Exceptions are the cases when regular examinations take place in May or June, then the next examination is offered within three months after. A second re-examination is offered within one year from the first examination. In those cases where examination cannot be repeated in accordance with current rules for re-examination, it should be replaced with another task. The scope and content of such a task shall be proportional to the missed examination. A student who has no approved results on two examinations for a course or part of a course, has the right to another examine, unless special reasons speak against it (6 kap. 22 §, HF). The request for a new examiner shall be submitted to the head of department at the chemical department, Umu.
Crediting of previous courses is judged individually (see Universitetets regelsamling och tillgodoräknandeordning).


The literature list is not available through the web. Please contact the faculty.