Computational Chemistry, 7.5 Credits

Contents

The course addresses computer-based calculations within chemistry. The course integrates theory with practical computation elements applied within the fields of environmental chemistry, protein chemistry and medicinal chemistry. The students are expected to acquire knowledge within quantum chemistry, molecular mechanics, bioinformatics, and the theoretical characterisation of molecules, and applied methods for computation of the geometric and electronic structure of molecules. The course comprises both theory and practical application of important concepts within quantum chemistry and molecular mechanics. Central concepts for the computer-based application of organic molecules within quantum chemistry will be described and discussed. The focus within molecular mechanics is on describing and discussing the practical application of organic molecules, including proteins. The bioinformatics part of the course addresses the construction and use of databases containing biological information, protein sequence comparisons and 3D structure comparisons. The theory behind methods, practical execution and assessment of the quality of the sequence comparison are addressed and discussed. The theoretical characterisation of molecules interconnects the various sections of the course, i.e., quantum chemistry, molecular mechanics and bioinformatics.

Expected learning outcomes

After completing the course, students shall be able to:
- explain the most important principles for quantum chemical and molecular mechanic methods of computing the geometry and energy of molecules
- plan and apply computer-based calculations to determine the geometry, energies and electronic properties of molecules.
- describe the theory behind methods of protein sequence comparisons and protein structure comparisons
- plan and conduct sequence searches and 3D protein structure comparisons, and evaluate their quality
- describe theoretical methods and plan and conduct computer-based calculations of chemical properties (for example, size, hydrophobicity, dipole moment) in molecules and relate these to biological/environmental chemical effects via calculation models
- critically examine and discuss the results from computer-based computational chemistry
- present and discuss, verbally and in writing with various different groups, academic work from a societal and scientific perspective.

Required Knowledge

For admission to the programme, a completed Chemometrics course (5KE053, 7.5 credits) is required in addition to 45 credits from courses within Chemistry, or the equivalent, and English A/5.

Form of instruction

The teaching takes the form of lectures, exercises and research-related workshops. Exercises and workshops are mandatory elements of the course.

Examination modes

Workshops/practical elements will be examined via verbal and/or written reports, with the grades Fail (U) or Pass (G) awarded.
The theoretical concepts of computational chemistry will be examined via written tests, with the grades Fail (U), Pass (G) or Pass with distinction (VG) being awarded. Grades for the course are not allocated until examinations, reports and workshops are complete, and the final grade is based on all course elements. The grading scale for the final course grade consists of Fail (U), Pass (G) or Pass with distinction (VG). A student who has taken two examinations for a course or a part of a course, without passing either examination, has the right to have another examiner appointed, if there are no specific reasons for not doing so (Chapter 6, Section 22, HEA). Requests for a different examiner are to be made to the Head of the Department of Chemistry.

ACCREDITATION: Accreditation requests are always examined individually (see the University's Rules and Regulations and the Accreditation Regulations).