Main Field of Study and progress level:
Chemistry: Second cycle, has second-cycle course/s as entry requirements
Grading scale: Pass with distinction, Pass, Fail
Responsible department: Department of Chemistry
Established by: Faculty Board of Science and Technology, 2014-03-12
Contents
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 and execute computer-based calculations to determine geometries and energies in molecules - account for the theory behind protein sequence- and 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. - 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
Form of instruction
The teaching consists of lectures, exercises and workshops. Exercises and workshops are mandatory.
Examination modes
Workshops and practical work will be examined via oral and/or written presentations with grades (U) or (G). Theoretical concepts will be examined by written examination with grades (U), (G), or (VG). The total grade will be set when exams presentations and workshops are passed, and all parts are taken into account in the final grade. The final grade is given as (U), (G), or (VG). A student that has taken two exams for the whole or parts of the course without passing may request a new examiner, if there are no special reasons against it (HF 6 kap. 22 §).
Literature
The literature list is not available through the web.
Please contact the faculty.
